(3aS,4R,6S,6aR)-4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-N-propan-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide

C16H24ClN5O3 — CID 59885261

IUPAC(3aS,4R,6S,6aR)-4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-N-propan-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
SMILESCC(C)NC(=O)[C@H]1C[C@@H](Nc2ncnc(Cl)c2N)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C16H24ClN5O3/c1-7(2)21-15(23)8-5-9(12-11(8)24-16(3,4)25-12)22-14-10(18)13(17)19-6-20-14/h6-9,11-12H,5,18H2,1-4H3,(H,21,23)(H,19,20,22)/t8-,9+,11+,12-/m0/s1
InChIKeyDXLNCUQKOSEWST-SPFNVWMYSA-N
MW369.85 g/mol
LogP1.56
Rot. Bonds4

About (3aS,4R,6S,6aR)-4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-N-propan-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide

(3aS,4R,6S,6aR)-4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-N-propan-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide (PubChem CID 59885261) has the molecular formula C16H24ClN5O3 and a molecular weight of 369.85 g/mol. Its IUPAC name is (3aS,4R,6S,6aR)-4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-N-propan-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide.

Molecular Properties

Compound Name(3aS,4R,6S,6aR)-4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-N-propan-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
PubChem CID59885261
Molecular FormulaC16H24ClN5O3
Molecular Weight369.85 g/mol
Exact Mass369.16
IUPAC Name(3aS,4R,6S,6aR)-4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-N-propan-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
SMILESCC(C)NC(=O)[C@H]1C[C@@H](Nc2ncnc(Cl)c2N)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C16H24ClN5O3/c1-7(2)21-15(23)8-5-9(12-11(8)24-16(3,4)25-12)22-14-10(18)13(17)19-6-20-14/h6-9,11-12H,5,18H2,1-4H3,(H,21,23)(H,19,20,22)/t8-,9+,11+,12-/m0/s1
InChIKeyDXLNCUQKOSEWST-SPFNVWMYSA-N
XLogP1.56
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aS,4R,6S,6aR)-4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-N-propan-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6S,6aR)-4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-N-propan-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide?
The IUPAC name of (3aS,4R,6S,6aR)-4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-N-propan-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide (CID 59885261) is (3aS,4R,6S,6aR)-4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-N-propan-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide.
What is the SMILES notation for (3aS,4R,6S,6aR)-4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-N-propan-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide?
The canonical SMILES for (3aS,4R,6S,6aR)-4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-N-propan-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide is CC(C)NC(=O)[C@H]1C[C@@H](Nc2ncnc(Cl)c2N)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aS,4R,6S,6aR)-4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-N-propan-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide?
The InChIKey is DXLNCUQKOSEWST-SPFNVWMYSA-N. The full InChI is InChI=1S/C16H24ClN5O3/c1-7(2)21-15(23)8-5-9(12-11(8)24-16(3,4)25-12)22-14-10(18)13(17)19-6-20-14/h6-9,11-12H,5,18H2,1-4H3,(H,21,23)(H,19,20,22)/t8-,9+,11+,12-/m0/s1.
What are the key properties of (3aS,4R,6S,6aR)-4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-N-propan-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide?
(3aS,4R,6S,6aR)-4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-N-propan-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide has a molecular weight of 369.85 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,6aR)-4-[(5-amino-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-N-propan-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide is sourced from PubChem (CID 59885261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).