7-[(3aS,4R,6R,6aR)-6-(3,5-dimethoxyphenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine

C22H25ClN4O4 — CID 167461331

IUPAC7-[(3aS,4R,6R,6aR)-6-(3,5-dimethoxyphenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cc(OC)cc([C@H]2C[C@@H](n3ccc4c(N)nc(Cl)nc43)[C@@H]3OC(C)(C)O[C@@H]32)c1
InChIInChI=1S/C22H25ClN4O4/c1-22(2)30-17-15(11-7-12(28-3)9-13(8-11)29-4)10-16(18(17)31-22)27-6-5-14-19(24)25-21(23)26-20(14)27/h5-9,15-18H,10H2,1-4H3,(H2,24,25,26)/t15-,16-,17-,18+/m1/s1
InChIKeyLXKXGVCQQPEZBX-TVFCKZIOSA-N
MW444.92 g/mol
LogP3.93
Rot. Bonds4

About 7-[(3aS,4R,6R,6aR)-6-(3,5-dimethoxyphenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aS,4R,6R,6aR)-6-(3,5-dimethoxyphenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 167461331) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is 7-[(3aS,4R,6R,6aR)-6-(3,5-dimethoxyphenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3aS,4R,6R,6aR)-6-(3,5-dimethoxyphenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID167461331
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Name7-[(3aS,4R,6R,6aR)-6-(3,5-dimethoxyphenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cc(OC)cc([C@H]2C[C@@H](n3ccc4c(N)nc(Cl)nc43)[C@@H]3OC(C)(C)O[C@@H]32)c1
InChIInChI=1S/C22H25ClN4O4/c1-22(2)30-17-15(11-7-12(28-3)9-13(8-11)29-4)10-16(18(17)31-22)27-6-5-14-19(24)25-21(23)26-20(14)27/h5-9,15-18H,10H2,1-4H3,(H2,24,25,26)/t15-,16-,17-,18+/m1/s1
InChIKeyLXKXGVCQQPEZBX-TVFCKZIOSA-N
XLogP3.93
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

7-[(3aS,4R,6R,6aR)-6-[3-(difluoromethoxy)phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine
CID 167460590
7-[(3aS,4R,6R,6aR)-6-(3-methoxyphenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloro-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 167460669
7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-naphthalen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 167461339
7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromoquinolin-2-amine
CID 155623311
7-[2-[(3aS,4R,6S,6aR)-4-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-2,3-dichloroquinoline
CID 126638360
(Z)-3-amino-2-[3-[3-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-5-methoxyphenyl]prop-2-enethial
CID 167461131
7-[(3aS,4R,6R,6aR)-6-[(E)-2-(3-chloroquinolin-7-yl)ethenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637654
7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(quinolin-7-yloxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637992
7-[(3aR,4S,6R,6aS)-4-(isoquinolin-6-ylmethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 140901720
7-[(3aS,4R,6S,6aR)-6-[2-(3-chloroquinolin-7-yl)ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126638012
[(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
[[5-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123598874

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4R,6R,6aR)-6-(3,5-dimethoxyphenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(3aS,4R,6R,6aR)-6-(3,5-dimethoxyphenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine (CID 167461331) is 7-[(3aS,4R,6R,6aR)-6-(3,5-dimethoxyphenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3aS,4R,6R,6aR)-6-(3,5-dimethoxyphenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3aS,4R,6R,6aR)-6-(3,5-dimethoxyphenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine is COc1cc(OC)cc([C@H]2C[C@@H](n3ccc4c(N)nc(Cl)nc43)[C@@H]3OC(C)(C)O[C@@H]32)c1.
What is the InChIKey of 7-[(3aS,4R,6R,6aR)-6-(3,5-dimethoxyphenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is LXKXGVCQQPEZBX-TVFCKZIOSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-22(2)30-17-15(11-7-12(28-3)9-13(8-11)29-4)10-16(18(17)31-22)27-6-5-14-19(24)25-21(23)26-20(14)27/h5-9,15-18H,10H2,1-4H3,(H2,24,25,26)/t15-,16-,17-,18+/m1/s1.
What are the key properties of 7-[(3aS,4R,6R,6aR)-6-(3,5-dimethoxyphenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine?
7-[(3aS,4R,6R,6aR)-6-(3,5-dimethoxyphenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 444.92 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,4R,6R,6aR)-6-(3,5-dimethoxyphenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167461331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).