(2S)-2-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-morpholin-4-ylanilino]-4-methylsulfanylbutanoic acid

C35H41N7O6S — CID 129275292

IUPAC(2S)-2-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-morpholin-4-ylanilino]-4-methylsulfanylbutanoic acid
SMILESCOc1cc(N([C@@H](CCSC)C(=O)O)N2CCOCC2)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1
InChIInChI=1S/C35H41N7O6S/c1-21-37-27-10-8-22(18-30(27)47-21)25-20-36-32-31(25)33(48-24-6-4-5-7-24)40-35(39-32)38-26-11-9-23(19-29(26)45-2)42(41-13-15-46-16-14-41)28(34(43)44)12-17-49-3/h8-11,18-20,24,28H,4-7,12-17H2,1-3H3,(H,43,44)(H2,36,38,39,40)/t28-/m0/s1
InChIKeyQVSUDDKVZMGYFQ-NDEPHWFRSA-N
MW687.82 g/mol
LogP6.41
Rot. Bonds13

About (2S)-2-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-morpholin-4-ylanilino]-4-methylsulfanylbutanoic acid

(2S)-2-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-morpholin-4-ylanilino]-4-methylsulfanylbutanoic acid (PubChem CID 129275292) has the molecular formula C35H41N7O6S and a molecular weight of 687.82 g/mol. Its IUPAC name is (2S)-2-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-morpholin-4-ylanilino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-morpholin-4-ylanilino]-4-methylsulfanylbutanoic acid
PubChem CID129275292
Molecular FormulaC35H41N7O6S
Molecular Weight687.82 g/mol
Exact Mass687.28
IUPAC Name(2S)-2-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-morpholin-4-ylanilino]-4-methylsulfanylbutanoic acid
SMILESCOc1cc(N([C@@H](CCSC)C(=O)O)N2CCOCC2)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1
InChIInChI=1S/C35H41N7O6S/c1-21-37-27-10-8-22(18-30(27)47-21)25-20-36-32-31(25)33(48-24-6-4-5-7-24)40-35(39-32)38-26-11-9-23(19-29(26)45-2)42(41-13-15-46-16-14-41)28(34(43)44)12-17-49-3/h8-11,18-20,24,28H,4-7,12-17H2,1-3H3,(H,43,44)(H2,36,38,39,40)/t28-/m0/s1
InChIKeyQVSUDDKVZMGYFQ-NDEPHWFRSA-N
XLogP6.41
TPSA151.10 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.82
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-morpholin-4-ylanilino]-4-methylsulfanylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-morpholin-4-ylanilino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-morpholin-4-ylanilino]-4-methylsulfanylbutanoic acid (CID 129275292) is (2S)-2-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-morpholin-4-ylanilino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-morpholin-4-ylanilino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-morpholin-4-ylanilino]-4-methylsulfanylbutanoic acid is COc1cc(N([C@@H](CCSC)C(=O)O)N2CCOCC2)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.
What is the InChIKey of (2S)-2-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-morpholin-4-ylanilino]-4-methylsulfanylbutanoic acid?
The InChIKey is QVSUDDKVZMGYFQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H41N7O6S/c1-21-37-27-10-8-22(18-30(27)47-21)25-20-36-32-31(25)33(48-24-6-4-5-7-24)40-35(39-32)38-26-11-9-23(19-29(26)45-2)42(41-13-15-46-16-14-41)28(34(43)44)12-17-49-3/h8-11,18-20,24,28H,4-7,12-17H2,1-3H3,(H,43,44)(H2,36,38,39,40)/t28-/m0/s1.
What are the key properties of (2S)-2-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-morpholin-4-ylanilino]-4-methylsulfanylbutanoic acid?
(2S)-2-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-morpholin-4-ylanilino]-4-methylsulfanylbutanoic acid has a molecular weight of 687.82 g/mol, XLogP of 6.41, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-morpholin-4-ylanilino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 129275292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).