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

C23H30N6O3 — CID 167462074

IUPAC7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[1-(oxan-2-yl)pyrazol-4-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCNc1ncnc2c1ccn2[C@@H]1C[C@H](c2cnn(C3CCCCO3)c2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H30N6O3/c1-23(2)31-19-16(14-11-27-29(12-14)18-6-4-5-9-30-18)10-17(20(19)32-23)28-8-7-15-21(24-3)25-13-26-22(15)28/h7-8,11-13,16-20H,4-6,9-10H2,1-3H3,(H,24,25,26)/t16-,17-,18?,19-,20+/m1/s1
InChIKeyMBUWSGMVLHOMND-KGEPEWOVSA-N
MW438.53 g/mol
LogP3.62
Rot. Bonds4

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

7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[1-(oxan-2-yl)pyrazol-4-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 167462074) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[1-(oxan-2-yl)pyrazol-4-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[1-(oxan-2-yl)pyrazol-4-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID167462074
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[1-(oxan-2-yl)pyrazol-4-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCNc1ncnc2c1ccn2[C@@H]1C[C@H](c2cnn(C3CCCCO3)c2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H30N6O3/c1-23(2)31-19-16(14-11-27-29(12-14)18-6-4-5-9-30-18)10-17(20(19)32-23)28-8-7-15-21(24-3)25-13-26-22(15)28/h7-8,11-13,16-20H,4-6,9-10H2,1-3H3,(H,24,25,26)/t16-,17-,18?,19-,20+/m1/s1
InChIKeyMBUWSGMVLHOMND-KGEPEWOVSA-N
XLogP3.62
TPSA88.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[1-(oxan-2-yl)pyrazol-4-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methylpyrrolo[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)-2,2-dimethyl-6-[1-(oxan-2-yl)pyrazol-4-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[1-(oxan-2-yl)pyrazol-4-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 167462074) is 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[1-(oxan-2-yl)pyrazol-4-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[1-(oxan-2-yl)pyrazol-4-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[1-(oxan-2-yl)pyrazol-4-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine is CNc1ncnc2c1ccn2[C@@H]1C[C@H](c2cnn(C3CCCCO3)c2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[1-(oxan-2-yl)pyrazol-4-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is MBUWSGMVLHOMND-KGEPEWOVSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-23(2)31-19-16(14-11-27-29(12-14)18-6-4-5-9-30-18)10-17(20(19)32-23)28-8-7-15-21(24-3)25-13-26-22(15)28/h7-8,11-13,16-20H,4-6,9-10H2,1-3H3,(H,24,25,26)/t16-,17-,18?,19-,20+/m1/s1.
What are the key properties of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[1-(oxan-2-yl)pyrazol-4-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine?
7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[1-(oxan-2-yl)pyrazol-4-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 438.53 g/mol, XLogP of 3.62, 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)-2,2-dimethyl-6-[1-(oxan-2-yl)pyrazol-4-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167462074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).