N-[5-[4-[4-[4-[4-tert-butyl-2-(methanesulfinamido)-6-[[4-methyl-3-[[6-(1,4-oxazepan-6-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]phenoxy]-2-methylbutan-2-yl]-2-[[4-methyl-3-[[6-[(1-methylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]-6-(methylsulfanylamino)phenoxy]-2-methylbutan-2-yl]-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[[6-[(1-ethylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide

C102H125N21O8S3 — CID 91108520

About N-[5-[4-[4-[4-[4-tert-butyl-2-(methanesulfinamido)-6-[[4-methyl-3-[[6-(1,4-oxazepan-6-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]phenoxy]-2-methylbutan-2-yl]-2-[[4-methyl-3-[[6-[(1-methylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]-6-(methylsulfanylamino)phenoxy]-2-methylbutan-2-yl]-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[[6-[(1-ethylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide

N-[5-[4-[4-[4-[4-tert-butyl-2-(methanesulfinamido)-6-[[4-methyl-3-[[6-(1,4-oxazepan-6-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]phenoxy]-2-methylbutan-2-yl]-2-[[4-methyl-3-[[6-[(1-methylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]-6-(methylsulfanylamino)phenoxy]-2-methylbutan-2-yl]-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[[6-[(1-ethylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide (PubChem CID 91108520) has the molecular formula C102H125N21O8S3 and a molecular weight of 1869.46 g/mol. Its IUPAC name is N-[5-[4-[4-[4-[4-tert-butyl-2-(methanesulfinamido)-6-[[4-methyl-3-[[6-(1,4-oxazepan-6-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]phenoxy]-2-methylbutan-2-yl]-2-[[4-methyl-3-[[6-[(1-methylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]-6-(methylsulfanylamino)phenoxy]-2-methylbutan-2-yl]-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[[6-[(1-ethylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-[4-[4-[4-[4-tert-butyl-2-(methanesulfinamido)-6-[[4-methyl-3-[[6-(1,4-oxazepan-6-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]phenoxy]-2-methylbutan-2-yl]-2-[[4-methyl-3-[[6-[(1-methylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]-6-(methylsulfanylamino)phenoxy]-2-methylbutan-2-yl]-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[[6-[(1-ethylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide
• PubChem CID: 91108520
• Molecular Formula: C102H125N21O8S3
• Molecular Weight: 1869.46 g/mol
• Exact Mass: 1867.92
• IUPAC Name: N-[5-[4-[4-[4-[4-tert-butyl-2-(methanesulfinamido)-6-[[4-methyl-3-[[6-(1,4-oxazepan-6-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]phenoxy]-2-methylbutan-2-yl]-2-[[4-methyl-3-[[6-[(1-methylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]-6-(methylsulfanylamino)phenoxy]-2-methylbutan-2-yl]-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[[6-[(1-ethylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide
• SMILES: CCN1CCC(Cc2ccc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)CCOc6c(NSC)cc(C(C)(C)CCOc7c(NC(=O)c8ccc(C)c(Nc9ncnc%10ccc(CC%11CNCCOC%11)nc9%10)c8)cc(C(C)(C)C)cc7NS(C)=O)cc6NC(=O)c6ccc(C)c(Nc7ncnc8ccc(CC9CCN(C)CC9)nc78)c6)cc(NSC)c5OC)ccc4C)c3n2)CC1
• InChI: InChI=1S/C102H125N21O8S3/c1-17-123-39-32-65(33-40-123)45-74-25-28-77-89(111-74)95(108-59-105-77)113-79-47-67(21-18-61(79)2)97(124)116-82-52-71(54-85(119-132-14)91(82)128-13)101(8,9)34-41-130-92-84(118-99(126)69-23-20-63(4)81(49-69)114-94-88-76(104-58-107-94)27-24-73(110-88)44-64-30-37-122(12)38-31-64)53-72(55-86(92)120-133-15)102(10,11)35-42-131-93-83(50-70(100(5,6)7)51-87(93)121-134(16)127)117-98(125)68-22-19-62(3)80(48-68)115-96-90-78(106-60-109-96)29-26-75(112-90)46-66-56-103-36-43-129-57-66/h18-29,47-55,58-60,64-66,103,119-121H,17,30-46,56-57H2,1-16H3,(H,116,124)(H,117,125)(H,118,126)(H,104,107,114)(H,105,108,113)(H,106,109,115)
• InChIKey: KPDIWIDCBHDJAS-UHFFFAOYSA-N
• XLogP: 19.44
• TPSA: 347.99 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 36
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1869.46
LogP ≤ 5	19.44
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[4-[4-[4-tert-butyl-2-(methanesulfinamido)-6-[[4-methyl-3-[[6-(1,4-oxazepan-6-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]phenoxy]-2-methylbutan-2-yl]-2-[[4-methyl-3-[[6-[(1-methylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]-6-(methylsulfanylamino)phenoxy]-2-methylbutan-2-yl]-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[[6-[(1-ethylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide?

The IUPAC name of N-[5-[4-[4-[4-[4-tert-butyl-2-(methanesulfinamido)-6-[[4-methyl-3-[[6-(1,4-oxazepan-6-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]phenoxy]-2-methylbutan-2-yl]-2-[[4-methyl-3-[[6-[(1-methylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]-6-(methylsulfanylamino)phenoxy]-2-methylbutan-2-yl]-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[[6-[(1-ethylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide (CID 91108520) is N-[5-[4-[4-[4-[4-tert-butyl-2-(methanesulfinamido)-6-[[4-methyl-3-[[6-(1,4-oxazepan-6-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]phenoxy]-2-methylbutan-2-yl]-2-[[4-methyl-3-[[6-[(1-methylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]-6-(methylsulfanylamino)phenoxy]-2-methylbutan-2-yl]-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[[6-[(1-ethylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide.

What is the SMILES notation for N-[5-[4-[4-[4-[4-tert-butyl-2-(methanesulfinamido)-6-[[4-methyl-3-[[6-(1,4-oxazepan-6-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]phenoxy]-2-methylbutan-2-yl]-2-[[4-methyl-3-[[6-[(1-methylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]-6-(methylsulfanylamino)phenoxy]-2-methylbutan-2-yl]-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[[6-[(1-ethylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide?

The canonical SMILES for N-[5-[4-[4-[4-[4-tert-butyl-2-(methanesulfinamido)-6-[[4-methyl-3-[[6-(1,4-oxazepan-6-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]phenoxy]-2-methylbutan-2-yl]-2-[[4-methyl-3-[[6-[(1-methylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]-6-(methylsulfanylamino)phenoxy]-2-methylbutan-2-yl]-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[[6-[(1-ethylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide is CCN1CCC(Cc2ccc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)CCOc6c(NSC)cc(C(C)(C)CCOc7c(NC(=O)c8ccc(C)c(Nc9ncnc%10ccc(CC%11CNCCOC%11)nc9%10)c8)cc(C(C)(C)C)cc7NS(C)=O)cc6NC(=O)c6ccc(C)c(Nc7ncnc8ccc(CC9CCN(C)CC9)nc78)c6)cc(NSC)c5OC)ccc4C)c3n2)CC1.

What is the InChIKey of N-[5-[4-[4-[4-[4-tert-butyl-2-(methanesulfinamido)-6-[[4-methyl-3-[[6-(1,4-oxazepan-6-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]phenoxy]-2-methylbutan-2-yl]-2-[[4-methyl-3-[[6-[(1-methylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]-6-(methylsulfanylamino)phenoxy]-2-methylbutan-2-yl]-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[[6-[(1-ethylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide?

The InChIKey is KPDIWIDCBHDJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H125N21O8S3/c1-17-123-39-32-65(33-40-123)45-74-25-28-77-89(111-74)95(108-59-105-77)113-79-47-67(21-18-61(79)2)97(124)116-82-52-71(54-85(119-132-14)91(82)128-13)101(8,9)34-41-130-92-84(118-99(126)69-23-20-63(4)81(49-69)114-94-88-76(104-58-107-94)27-24-73(110-88)44-64-30-37-122(12)38-31-64)53-72(55-86(92)120-133-15)102(10,11)35-42-131-93-83(50-70(100(5,6)7)51-87(93)121-134(16)127)117-98(125)68-22-19-62(3)80(48-68)115-96-90-78(106-60-109-96)29-26-75(112-90)46-66-56-103-36-43-129-57-66/h18-29,47-55,58-60,64-66,103,119-121H,17,30-46,56-57H2,1-16H3,(H,116,124)(H,117,125)(H,118,126)(H,104,107,114)(H,105,108,113)(H,106,109,115).

What are the key properties of N-[5-[4-[4-[4-[4-tert-butyl-2-(methanesulfinamido)-6-[[4-methyl-3-[[6-(1,4-oxazepan-6-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]phenoxy]-2-methylbutan-2-yl]-2-[[4-methyl-3-[[6-[(1-methylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]-6-(methylsulfanylamino)phenoxy]-2-methylbutan-2-yl]-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[[6-[(1-ethylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide?

N-[5-[4-[4-[4-[4-tert-butyl-2-(methanesulfinamido)-6-[[4-methyl-3-[[6-(1,4-oxazepan-6-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]phenoxy]-2-methylbutan-2-yl]-2-[[4-methyl-3-[[6-[(1-methylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]-6-(methylsulfanylamino)phenoxy]-2-methylbutan-2-yl]-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[[6-[(1-ethylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide has a molecular weight of 1869.46 g/mol, XLogP of 19.44, 36 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[4-[4-[4-tert-butyl-2-(methanesulfinamido)-6-[[4-methyl-3-[[6-(1,4-oxazepan-6-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]phenoxy]-2-methylbutan-2-yl]-2-[[4-methyl-3-[[6-[(1-methylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzoyl]amino]-6-(methylsulfanylamino)phenoxy]-2-methylbutan-2-yl]-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[[6-[(1-ethylpiperidin-4-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 91108520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).