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

C25H27ClN6O3 — CID 167460669

IUPAC7-[(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
SMILESCOc1cccc([C@H]2C[C@@H](n3cc(-c4ccn(C)n4)c4c(N)nc(Cl)nc43)[C@@H]3OC(C)(C)O[C@@H]32)c1
InChIInChI=1S/C25H27ClN6O3/c1-25(2)34-20-15(13-6-5-7-14(10-13)33-4)11-18(21(20)35-25)32-12-16(17-8-9-31(3)30-17)19-22(27)28-24(26)29-23(19)32/h5-10,12,15,18,20-21H,11H2,1-4H3,(H2,27,28,29)/t15-,18-,20-,21+/m1/s1
InChIKeyROJYBOILSGUJFJ-SKBHOOIQSA-N
MW494.98 g/mol
LogP4.32
Rot. Bonds4

About 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

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 (PubChem CID 167460669) has the molecular formula C25H27ClN6O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID167460669
Molecular FormulaC25H27ClN6O3
Molecular Weight494.98 g/mol
Exact Mass494.18
IUPAC Name7-[(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
SMILESCOc1cccc([C@H]2C[C@@H](n3cc(-c4ccn(C)n4)c4c(N)nc(Cl)nc43)[C@@H]3OC(C)(C)O[C@@H]32)c1
InChIInChI=1S/C25H27ClN6O3/c1-25(2)34-20-15(13-6-5-7-14(10-13)33-4)11-18(21(20)35-25)32-12-16(17-8-9-31(3)30-17)19-22(27)28-24(26)29-23(19)32/h5-10,12,15,18,20-21H,11H2,1-4H3,(H2,27,28,29)/t15-,18-,20-,21+/m1/s1
InChIKeyROJYBOILSGUJFJ-SKBHOOIQSA-N
XLogP4.32
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc([C@H]2C[C@@H](n3cc(-c4ccn(C)n4)c4c(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-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?
The InChIKey is ROJYBOILSGUJFJ-SKBHOOIQSA-N. The full InChI is InChI=1S/C25H27ClN6O3/c1-25(2)34-20-15(13-6-5-7-14(10-13)33-4)11-18(21(20)35-25)32-12-16(17-8-9-31(3)30-17)19-22(27)28-24(26)29-23(19)32/h5-10,12,15,18,20-21H,11H2,1-4H3,(H2,27,28,29)/t15-,18-,20-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 494.98 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167460669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).