(3aS,4R,6S,6aR)-4-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid

C24H27BrN4O6 — CID 163256871

IUPAC(3aS,4R,6S,6aR)-4-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid
SMILESCOc1ccc(CNc2ncnc3c2c(Br)cn3[C@@H]2C[C@H](C(=O)O)[C@H]3OC(C)(C)O[C@H]32)c(OC)c1
InChIInChI=1S/C24H27BrN4O6/c1-24(2)34-19-14(23(30)31)8-16(20(19)35-24)29-10-15(25)18-21(27-11-28-22(18)29)26-9-12-5-6-13(32-3)7-17(12)33-4/h5-7,10-11,14,16,19-20H,8-9H2,1-4H3,(H,30,31)(H,26,27,28)/t14-,16+,19+,20-/m0/s1
InChIKeyZEFPINDSYMMORT-NBPAUJCUSA-N
MW547.41 g/mol
LogP3.99
Rot. Bonds7

About (3aS,4R,6S,6aR)-4-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid

(3aS,4R,6S,6aR)-4-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid (PubChem CID 163256871) has the molecular formula C24H27BrN4O6 and a molecular weight of 547.41 g/mol. Its IUPAC name is (3aS,4R,6S,6aR)-4-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid.

Molecular Properties

Compound Name(3aS,4R,6S,6aR)-4-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid
PubChem CID163256871
Molecular FormulaC24H27BrN4O6
Molecular Weight547.41 g/mol
Exact Mass546.11
IUPAC Name(3aS,4R,6S,6aR)-4-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid
SMILESCOc1ccc(CNc2ncnc3c2c(Br)cn3[C@@H]2C[C@H](C(=O)O)[C@H]3OC(C)(C)O[C@H]32)c(OC)c1
InChIInChI=1S/C24H27BrN4O6/c1-24(2)34-19-14(23(30)31)8-16(20(19)35-24)29-10-15(25)18-21(27-11-28-22(18)29)26-9-12-5-6-13(32-3)7-17(12)33-4/h5-7,10-11,14,16,19-20H,8-9H2,1-4H3,(H,30,31)(H,26,27,28)/t14-,16+,19+,20-/m0/s1
InChIKeyZEFPINDSYMMORT-NBPAUJCUSA-N
XLogP3.99
TPSA116.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.41
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3aS,4R,6S,6aR)-4-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid with MolForge

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Related Compounds

CID 163256906
CID 163256906
(2R,3S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 163256839
(2S,3R,4R,5R)-2-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163256647
7-[(3aS,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-ethyl-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 176778173
4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-aminobutanoic acid
CID 174211853
(2S,3S,5R)-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid
CID 163256880
5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-2-carboxylic acid;propane-2,2-diol
CID 163256835
(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-N-(1-methylpiperidin-4-yl)-N-[3-(2H-tetrazol-5-yl)propyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 170557663
3-[3-[[(3aS,4R,6R,6aR)-4-[4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]-N-(2-amino-4-tert-butylphenyl)propanamide
CID 67774336
4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 174211399
5-cyclopropyl-3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1,2-oxazole-4-carboxylic acid
CID 139331134
3-bromo-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133356772

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6S,6aR)-4-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid?
The IUPAC name of (3aS,4R,6S,6aR)-4-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid (CID 163256871) is (3aS,4R,6S,6aR)-4-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid.
What is the SMILES notation for (3aS,4R,6S,6aR)-4-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid?
The canonical SMILES for (3aS,4R,6S,6aR)-4-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid is COc1ccc(CNc2ncnc3c2c(Br)cn3[C@@H]2C[C@H](C(=O)O)[C@H]3OC(C)(C)O[C@H]32)c(OC)c1.
What is the InChIKey of (3aS,4R,6S,6aR)-4-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid?
The InChIKey is ZEFPINDSYMMORT-NBPAUJCUSA-N. The full InChI is InChI=1S/C24H27BrN4O6/c1-24(2)34-19-14(23(30)31)8-16(20(19)35-24)29-10-15(25)18-21(27-11-28-22(18)29)26-9-12-5-6-13(32-3)7-17(12)33-4/h5-7,10-11,14,16,19-20H,8-9H2,1-4H3,(H,30,31)(H,26,27,28)/t14-,16+,19+,20-/m0/s1.
What are the key properties of (3aS,4R,6S,6aR)-4-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid?
(3aS,4R,6S,6aR)-4-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid has a molecular weight of 547.41 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,6aR)-4-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid is sourced from PubChem (CID 163256871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).