2-[[(3S,8R,9S,10R,13S,14S)-1-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-methylamino]ethyl-methylcarbamic acid

C49H59ClN8O5 — CID 126615961

IUPAC2-[[(3S,8R,9S,10R,13S,14S)-1-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-methylamino]ethyl-methylcarbamic acid
SMILESCOc1c(C)cnc(Cn2cc(C#CCCC3C[C@H](OC(=O)N(C)CCN(C)C(=O)O)CC4=CC[C@@H]5[C@@H]6CC=C(c7cccnc7)[C@@]6(C)CC[C@@H]5[C@]43C)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C49H59ClN8O5/c1-29-25-53-40(30(2)42(29)62-7)28-58-27-32(41-43(50)54-45(51)55-44(41)58)11-8-9-13-33-23-35(63-47(61)57(6)22-21-56(5)46(59)60)24-34-14-15-36-38-17-16-37(31-12-10-20-52-26-31)48(38,3)19-18-39(36)49(33,34)4/h10,12,14,16,20,25-27,33,35-36,38-39H,9,13,15,17-19,21-24,28H2,1-7H3,(H,59,60)(H2,51,54,55)/t33?,35-,36+,38-,39-,48+,49-/m0/s1
InChIKeyJDSAVWKMSFFYMQ-DGVKCENHSA-N
MW875.51 g/mol
LogP9.19
Rot. Bonds10

About 2-[[(3S,8R,9S,10R,13S,14S)-1-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-methylamino]ethyl-methylcarbamic acid

2-[[(3S,8R,9S,10R,13S,14S)-1-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-methylamino]ethyl-methylcarbamic acid (PubChem CID 126615961) has the molecular formula C49H59ClN8O5 and a molecular weight of 875.51 g/mol. Its IUPAC name is 2-[[(3S,8R,9S,10R,13S,14S)-1-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-methylamino]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[[(3S,8R,9S,10R,13S,14S)-1-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-methylamino]ethyl-methylcarbamic acid
PubChem CID126615961
Molecular FormulaC49H59ClN8O5
Molecular Weight875.51 g/mol
Exact Mass874.43
IUPAC Name2-[[(3S,8R,9S,10R,13S,14S)-1-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-methylamino]ethyl-methylcarbamic acid
SMILESCOc1c(C)cnc(Cn2cc(C#CCCC3C[C@H](OC(=O)N(C)CCN(C)C(=O)O)CC4=CC[C@@H]5[C@@H]6CC=C(c7cccnc7)[C@@]6(C)CC[C@@H]5[C@]43C)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C49H59ClN8O5/c1-29-25-53-40(30(2)42(29)62-7)28-58-27-32(41-43(50)54-45(51)55-44(41)58)11-8-9-13-33-23-35(63-47(61)57(6)22-21-56(5)46(59)60)24-34-14-15-36-38-17-16-37(31-12-10-20-52-26-31)48(38,3)19-18-39(36)49(33,34)4/h10,12,14,16,20,25-27,33,35-36,38-39H,9,13,15,17-19,21-24,28H2,1-7H3,(H,59,60)(H2,51,54,55)/t33?,35-,36+,38-,39-,48+,49-/m0/s1
InChIKeyJDSAVWKMSFFYMQ-DGVKCENHSA-N
XLogP9.19
TPSA161.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.51
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[(3S,8R,9S,10R,13S,14S)-1-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-methylamino]ethyl-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,8R,9S,10R,13S,14S)-1-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-methylamino]ethyl-methylcarbamic acid?
The IUPAC name of 2-[[(3S,8R,9S,10R,13S,14S)-1-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-methylamino]ethyl-methylcarbamic acid (CID 126615961) is 2-[[(3S,8R,9S,10R,13S,14S)-1-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-methylamino]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[[(3S,8R,9S,10R,13S,14S)-1-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-methylamino]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[[(3S,8R,9S,10R,13S,14S)-1-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-methylamino]ethyl-methylcarbamic acid is COc1c(C)cnc(Cn2cc(C#CCCC3C[C@H](OC(=O)N(C)CCN(C)C(=O)O)CC4=CC[C@@H]5[C@@H]6CC=C(c7cccnc7)[C@@]6(C)CC[C@@H]5[C@]43C)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of 2-[[(3S,8R,9S,10R,13S,14S)-1-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-methylamino]ethyl-methylcarbamic acid?
The InChIKey is JDSAVWKMSFFYMQ-DGVKCENHSA-N. The full InChI is InChI=1S/C49H59ClN8O5/c1-29-25-53-40(30(2)42(29)62-7)28-58-27-32(41-43(50)54-45(51)55-44(41)58)11-8-9-13-33-23-35(63-47(61)57(6)22-21-56(5)46(59)60)24-34-14-15-36-38-17-16-37(31-12-10-20-52-26-31)48(38,3)19-18-39(36)49(33,34)4/h10,12,14,16,20,25-27,33,35-36,38-39H,9,13,15,17-19,21-24,28H2,1-7H3,(H,59,60)(H2,51,54,55)/t33?,35-,36+,38-,39-,48+,49-/m0/s1.
What are the key properties of 2-[[(3S,8R,9S,10R,13S,14S)-1-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-methylamino]ethyl-methylcarbamic acid?
2-[[(3S,8R,9S,10R,13S,14S)-1-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-methylamino]ethyl-methylcarbamic acid has a molecular weight of 875.51 g/mol, XLogP of 9.19, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,8R,9S,10R,13S,14S)-1-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynyl]-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-methylamino]ethyl-methylcarbamic acid is sourced from PubChem (CID 126615961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).