[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine

C39H52Cl2N8O7 — CID 159289501

IUPAC[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc2c(NC3CCCC3)nc(Cl)nc21.CC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C20H27ClN4O3.C19H25ClN4O4/c1-4-13-14-15(28-20(2,3)27-14)18(26-13)25-10-9-12-16(22-11-7-5-6-8-11)23-19(21)24-17(12)25;1-19(2)27-13-12(9-25)26-17(14(13)28-19)24-8-7-11-15(21-10-5-3-4-6-10)22-18(20)23-16(11)24/h9-11,13-15,18H,4-8H2,1-3H3,(H,22,23,24);7-8,10,12-14,17,25H,3-6,9H2,1-2H3,(H,21,22,23)/t13-,14-,15-,18-;12-,13-,14-,17-/m11/s1
InChIKeyKZXVVEYLWRQSQN-IFNXHYKCSA-N
MW815.80 g/mol
LogP7.12
Rot. Bonds8

About [(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine

[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 159289501) has the molecular formula C39H52Cl2N8O7 and a molecular weight of 815.80 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID159289501
Molecular FormulaC39H52Cl2N8O7
Molecular Weight815.80 g/mol
Exact Mass814.33
IUPAC Name[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc2c(NC3CCCC3)nc(Cl)nc21.CC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C20H27ClN4O3.C19H25ClN4O4/c1-4-13-14-15(28-20(2,3)27-14)18(26-13)25-10-9-12-16(22-11-7-5-6-8-11)23-19(21)24-17(12)25;1-19(2)27-13-12(9-25)26-17(14(13)28-19)24-8-7-11-15(21-10-5-3-4-6-10)22-18(20)23-16(11)24/h9-11,13-15,18H,4-8H2,1-3H3,(H,22,23,24);7-8,10,12-14,17,25H,3-6,9H2,1-2H3,(H,21,22,23)/t13-,14-,15-,18-;12-,13-,14-,17-/m11/s1
InChIKeyKZXVVEYLWRQSQN-IFNXHYKCSA-N
XLogP7.12
TPSA161.09 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.80
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze [(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S,5R)-2-[2-amino-4-[[2-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]diselanyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 137638660
[1-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-5,5-difluoropiperidin-2-yl]methanol
CID 130418860
[1-[2-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-5,5-difluoropiperidin-2-yl]methanol
CID 155122245
[1-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-5,5-difluoropiperidin-2-yl]-ethoxymethanol
CID 156542772
[4-(4-Aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethoxy-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 272039
[4-(4-Aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 15223580
7-[2,3-O-(1-methylEthylidene)-|A-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 15223581
CID 69651579
CID 69651579
(1R)-1-[(3aR,4R,6R,6aR)-6-{4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2,2,6a-trimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]ethan-1-ol
CID 71229839
1-[(3aR,4R,6R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol
CID 71230320
1-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol
CID 78042381
1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol
CID 90348011

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of [(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine (CID 159289501) is [(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc2c(NC3CCCC3)nc(Cl)nc21.CC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is KZXVVEYLWRQSQN-IFNXHYKCSA-N. The full InChI is InChI=1S/C20H27ClN4O3.C19H25ClN4O4/c1-4-13-14-15(28-20(2,3)27-14)18(26-13)25-10-9-12-16(22-11-7-5-6-8-11)23-19(21)24-17(12)25;1-19(2)27-13-12(9-25)26-17(14(13)28-19)24-8-7-11-15(21-10-5-3-4-6-10)22-18(20)23-16(11)24/h9-11,13-15,18H,4-8H2,1-3H3,(H,22,23,24);7-8,10,12-14,17,25H,3-6,9H2,1-2H3,(H,21,22,23)/t13-,14-,15-,18-;12-,13-,14-,17-/m11/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine?
[(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 815.80 g/mol, XLogP of 7.12, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;7-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 159289501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).