3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfanylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]benzamide

C48H56N14O2S — CID 143939167

IUPAC3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfanylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]benzamide
SMILESCc1cnc(Nc2ccc(N3CCN(NC(=O)c4cccc(Nc5nc(Nc6ccc(N7CCN(C)CC7)cc6)ncc5C)c4)CC3)cc2)nc1Nc1cccc(SN2CCOCC2)c1
InChIInChI=1S/C48H56N14O2S/c1-34-32-49-47(53-37-10-14-41(15-11-37)59-20-18-58(3)19-21-59)55-44(34)51-39-7-4-6-36(30-39)46(63)57-61-24-22-60(23-25-61)42-16-12-38(13-17-42)54-48-50-33-35(2)45(56-48)52-40-8-5-9-43(31-40)65-62-26-28-64-29-27-62/h4-17,30-33H,18-29H2,1-3H3,(H,57,63)(H2,49,51,53,55)(H2,50,52,54,56)
InChIKeyRLPWUIWZUZZJHF-UHFFFAOYSA-N
MW893.14 g/mol
LogP7.42
Rot. Bonds14

About 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfanylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]benzamide

3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfanylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]benzamide (PubChem CID 143939167) has the molecular formula C48H56N14O2S and a molecular weight of 893.14 g/mol. Its IUPAC name is 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfanylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound Name3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfanylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]benzamide
PubChem CID143939167
Molecular FormulaC48H56N14O2S
Molecular Weight893.14 g/mol
Exact Mass892.44
IUPAC Name3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfanylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]benzamide
SMILESCc1cnc(Nc2ccc(N3CCN(NC(=O)c4cccc(Nc5nc(Nc6ccc(N7CCN(C)CC7)cc6)ncc5C)c4)CC3)cc2)nc1Nc1cccc(SN2CCOCC2)c1
InChIInChI=1S/C48H56N14O2S/c1-34-32-49-47(53-37-10-14-41(15-11-37)59-20-18-58(3)19-21-59)55-44(34)51-39-7-4-6-36(30-39)46(63)57-61-24-22-60(23-25-61)42-16-12-38(13-17-42)54-48-50-33-35(2)45(56-48)52-40-8-5-9-43(31-40)65-62-26-28-64-29-27-62/h4-17,30-33H,18-29H2,1-3H3,(H,57,63)(H2,49,51,53,55)(H2,50,52,54,56)
InChIKeyRLPWUIWZUZZJHF-UHFFFAOYSA-N
XLogP7.42
TPSA154.21 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.14
LogP ≤ 57.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfanylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]benzamide?
The IUPAC name of 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfanylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]benzamide (CID 143939167) is 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfanylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]benzamide.
What is the SMILES notation for 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfanylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]benzamide?
The canonical SMILES for 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfanylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]benzamide is Cc1cnc(Nc2ccc(N3CCN(NC(=O)c4cccc(Nc5nc(Nc6ccc(N7CCN(C)CC7)cc6)ncc5C)c4)CC3)cc2)nc1Nc1cccc(SN2CCOCC2)c1.
What is the InChIKey of 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfanylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]benzamide?
The InChIKey is RLPWUIWZUZZJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N14O2S/c1-34-32-49-47(53-37-10-14-41(15-11-37)59-20-18-58(3)19-21-59)55-44(34)51-39-7-4-6-36(30-39)46(63)57-61-24-22-60(23-25-61)42-16-12-38(13-17-42)54-48-50-33-35(2)45(56-48)52-40-8-5-9-43(31-40)65-62-26-28-64-29-27-62/h4-17,30-33H,18-29H2,1-3H3,(H,57,63)(H2,49,51,53,55)(H2,50,52,54,56).
What are the key properties of 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfanylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]benzamide?
3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfanylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]benzamide has a molecular weight of 893.14 g/mol, XLogP of 7.42, 14 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-[4-[4-[[5-methyl-4-(3-morpholin-4-ylsulfanylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 143939167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).