[(3aS,4R,6R,6aR)-4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(4-chlorophenyl)methanol

C21H22BrClN4O3 — CID 135318671

IUPAC[(3aS,4R,6R,6aR)-4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(4-chlorophenyl)methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(O)c1ccc(Cl)cc1)C[C@H]2n1cc(Br)c2c(N)ncnc21
InChIInChI=1S/C21H22BrClN4O3/c1-21(2)29-17-12(16(28)10-3-5-11(23)6-4-10)7-14(18(17)30-21)27-8-13(22)15-19(24)25-9-26-20(15)27/h3-6,8-9,12,14,16-18,28H,7H2,1-2H3,(H2,24,25,26)/t12-,14-,16?,17-,18+/m1/s1
InChIKeyLBSQRMWYHOVQBM-VMHCXLKLSA-N
MW493.79 g/mol
LogP4.24
Rot. Bonds3

About [(3aS,4R,6R,6aR)-4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(4-chlorophenyl)methanol

[(3aS,4R,6R,6aR)-4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(4-chlorophenyl)methanol (PubChem CID 135318671) has the molecular formula C21H22BrClN4O3 and a molecular weight of 493.79 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(4-chlorophenyl)methanol.

Molecular Properties

Compound Name[(3aS,4R,6R,6aR)-4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(4-chlorophenyl)methanol
PubChem CID135318671
Molecular FormulaC21H22BrClN4O3
Molecular Weight493.79 g/mol
Exact Mass492.06
IUPAC Name[(3aS,4R,6R,6aR)-4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(4-chlorophenyl)methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(O)c1ccc(Cl)cc1)C[C@H]2n1cc(Br)c2c(N)ncnc21
InChIInChI=1S/C21H22BrClN4O3/c1-21(2)29-17-12(16(28)10-3-5-11(23)6-4-10)7-14(18(17)30-21)27-8-13(22)15-19(24)25-9-26-20(15)27/h3-6,8-9,12,14,16-18,28H,7H2,1-2H3,(H2,24,25,26)/t12-,14-,16?,17-,18+/m1/s1
InChIKeyLBSQRMWYHOVQBM-VMHCXLKLSA-N
XLogP4.24
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.79
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3aS,4R,6R,6aR)-4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(4-chlorophenyl)methanol with MolForge

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Related Compounds

[(3aS,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(4-chlorophenyl)methanol
CID 135318307
[(3aS,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanol
CID 135307629
7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine
CID 167462119
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1,2-diol
CID 135318860
[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]-(4-chlorophenyl)methanol
CID 155706421
1-[(3aS,4R,6S,6aR)-6-[(4-chlorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 135319118
[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol;ethane
CID 145263983
7-[(3aR,4R,6R,6aR)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine
CID 163239207
1-[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethanone
CID 170375320
4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
CID 142750557
[(3aS,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 165035307
[(3aS,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 163335506

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,6aR)-4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(4-chlorophenyl)methanol?
The IUPAC name of [(3aS,4R,6R,6aR)-4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(4-chlorophenyl)methanol (CID 135318671) is [(3aS,4R,6R,6aR)-4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(4-chlorophenyl)methanol.
What is the SMILES notation for [(3aS,4R,6R,6aR)-4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(4-chlorophenyl)methanol?
The canonical SMILES for [(3aS,4R,6R,6aR)-4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(4-chlorophenyl)methanol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(O)c1ccc(Cl)cc1)C[C@H]2n1cc(Br)c2c(N)ncnc21.
What is the InChIKey of [(3aS,4R,6R,6aR)-4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(4-chlorophenyl)methanol?
The InChIKey is LBSQRMWYHOVQBM-VMHCXLKLSA-N. The full InChI is InChI=1S/C21H22BrClN4O3/c1-21(2)29-17-12(16(28)10-3-5-11(23)6-4-10)7-14(18(17)30-21)27-8-13(22)15-19(24)25-9-26-20(15)27/h3-6,8-9,12,14,16-18,28H,7H2,1-2H3,(H2,24,25,26)/t12-,14-,16?,17-,18+/m1/s1.
What are the key properties of [(3aS,4R,6R,6aR)-4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(4-chlorophenyl)methanol?
[(3aS,4R,6R,6aR)-4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(4-chlorophenyl)methanol has a molecular weight of 493.79 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aR)-4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(4-chlorophenyl)methanol is sourced from PubChem (CID 135318671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).