(3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide

C65H82N10O8S — CID 153439638

About (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide

(3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide (PubChem CID 153439638) has the molecular formula C65H82N10O8S and a molecular weight of 1163.50 g/mol. Its IUPAC name is (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide.

Molecular Properties

• Compound Name: (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide
• PubChem CID: 153439638
• Molecular Formula: C65H82N10O8S
• Molecular Weight: 1163.50 g/mol
• Exact Mass: 1162.60
• IUPAC Name: (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide
• SMILES: C=CC(=O)N1CCN(c2nc(O[C@H](C)CN3CCC(OCCOCCOc4ccc(-c5csc([C@@H]6CCCN6C(=O)[C@@H](C6CCCCC6)C(C)(NC)C(N)=O)n5)c5ccccc45)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
• InChI: InChI=1S/C65H82N10O8S/c1-5-58(77)72-30-32-73(33-31-72)60-52-25-29-74(56-39-46(76)38-45-16-9-10-17-48(45)56)41-53(52)69-64(70-60)83-43(2)40-71-27-23-47(24-28-71)81-36-34-80-35-37-82-57-22-21-50(49-18-11-12-19-51(49)57)54-42-84-61(68-54)55-20-13-26-75(55)62(78)59(44-14-7-6-8-15-44)65(3,67-4)63(66)79/h5,9-12,16-19,21-22,38-39,42-44,47,55,59,67,76H,1,6-8,13-15,20,23-37,40-41H2,2-4H3,(H2,66,79)/t43-,55+,59-,65?/m1/s1
• InChIKey: NGLFIIQSDCDOAF-SYCSFZKHSA-N
• XLogP: 8.68
• TPSA: 201.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.50
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide?

The IUPAC name of (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide (CID 153439638) is (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide.

What is the SMILES notation for (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide?

The canonical SMILES for (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide is C=CC(=O)N1CCN(c2nc(O[C@H](C)CN3CCC(OCCOCCOc4ccc(-c5csc([C@@H]6CCCN6C(=O)[C@@H](C6CCCCC6)C(C)(NC)C(N)=O)n5)c5ccccc45)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.

What is the InChIKey of (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide?

The InChIKey is NGLFIIQSDCDOAF-SYCSFZKHSA-N. The full InChI is InChI=1S/C65H82N10O8S/c1-5-58(77)72-30-32-73(33-31-72)60-52-25-29-74(56-39-46(76)38-45-16-9-10-17-48(45)56)41-53(52)69-64(70-60)83-43(2)40-71-27-23-47(24-28-71)81-36-34-80-35-37-82-57-22-21-50(49-18-11-12-19-51(49)57)54-42-84-61(68-54)55-20-13-26-75(55)62(78)59(44-14-7-6-8-15-44)65(3,67-4)63(66)79/h5,9-12,16-19,21-22,38-39,42-44,47,55,59,67,76H,1,6-8,13-15,20,23-37,40-41H2,2-4H3,(H2,66,79)/t43-,55+,59-,65?/m1/s1.

What are the key properties of (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide?

(3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide has a molecular weight of 1163.50 g/mol, XLogP of 8.68, 22 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclohexyl-4-[(2S)-2-[4-[4-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide is sourced from PubChem (CID 153439638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).