(3aS,4R,6S,6aR)-2,2-dimethyl-N-propan-2-yl-4-[6-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide

C27H33F3N8O3 — CID 162578614

IUPAC(3aS,4R,6S,6aR)-2,2-dimethyl-N-propan-2-yl-4-[6-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
SMILESCC(C)NC(=O)[C@H]1C[C@@H](n2cnc3c(NC4CCN(c5cc(C(F)(F)F)ccn5)C4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C27H33F3N8O3/c1-14(2)35-25(39)17-10-18(22-21(17)40-26(3,4)41-22)38-13-34-20-23(32-12-33-24(20)38)36-16-6-8-37(11-16)19-9-15(5-7-31-19)27(28,29)30/h5,7,9,12-14,16-18,21-22H,6,8,10-11H2,1-4H3,(H,35,39)(H,32,33,36)/t16?,17-,18+,21+,22-/m0/s1
InChIKeyWVXZRPPYDDPKAZ-DXZAHNPQSA-N
MW574.61 g/mol
LogP3.54
Rot. Bonds6

About (3aS,4R,6S,6aR)-2,2-dimethyl-N-propan-2-yl-4-[6-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide

(3aS,4R,6S,6aR)-2,2-dimethyl-N-propan-2-yl-4-[6-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide (PubChem CID 162578614) has the molecular formula C27H33F3N8O3 and a molecular weight of 574.61 g/mol. Its IUPAC name is (3aS,4R,6S,6aR)-2,2-dimethyl-N-propan-2-yl-4-[6-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide.

Molecular Properties

Compound Name(3aS,4R,6S,6aR)-2,2-dimethyl-N-propan-2-yl-4-[6-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
PubChem CID162578614
Molecular FormulaC27H33F3N8O3
Molecular Weight574.61 g/mol
Exact Mass574.26
IUPAC Name(3aS,4R,6S,6aR)-2,2-dimethyl-N-propan-2-yl-4-[6-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
SMILESCC(C)NC(=O)[C@H]1C[C@@H](n2cnc3c(NC4CCN(c5cc(C(F)(F)F)ccn5)C4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C27H33F3N8O3/c1-14(2)35-25(39)17-10-18(22-21(17)40-26(3,4)41-22)38-13-34-20-23(32-12-33-24(20)38)36-16-6-8-37(11-16)19-9-15(5-7-31-19)27(28,29)30/h5,7,9,12-14,16-18,21-22H,6,8,10-11H2,1-4H3,(H,35,39)(H,32,33,36)/t16?,17-,18+,21+,22-/m0/s1
InChIKeyWVXZRPPYDDPKAZ-DXZAHNPQSA-N
XLogP3.54
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.61
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3aS,4R,6S,6aR)-2,2-dimethyl-N-propan-2-yl-4-[6-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-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)-2,2-dimethyl-N-propan-2-yl-4-[6-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide?
The IUPAC name of (3aS,4R,6S,6aR)-2,2-dimethyl-N-propan-2-yl-4-[6-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide (CID 162578614) is (3aS,4R,6S,6aR)-2,2-dimethyl-N-propan-2-yl-4-[6-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide.
What is the SMILES notation for (3aS,4R,6S,6aR)-2,2-dimethyl-N-propan-2-yl-4-[6-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide?
The canonical SMILES for (3aS,4R,6S,6aR)-2,2-dimethyl-N-propan-2-yl-4-[6-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide is CC(C)NC(=O)[C@H]1C[C@@H](n2cnc3c(NC4CCN(c5cc(C(F)(F)F)ccn5)C4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aS,4R,6S,6aR)-2,2-dimethyl-N-propan-2-yl-4-[6-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide?
The InChIKey is WVXZRPPYDDPKAZ-DXZAHNPQSA-N. The full InChI is InChI=1S/C27H33F3N8O3/c1-14(2)35-25(39)17-10-18(22-21(17)40-26(3,4)41-22)38-13-34-20-23(32-12-33-24(20)38)36-16-6-8-37(11-16)19-9-15(5-7-31-19)27(28,29)30/h5,7,9,12-14,16-18,21-22H,6,8,10-11H2,1-4H3,(H,35,39)(H,32,33,36)/t16?,17-,18+,21+,22-/m0/s1.
What are the key properties of (3aS,4R,6S,6aR)-2,2-dimethyl-N-propan-2-yl-4-[6-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide?
(3aS,4R,6S,6aR)-2,2-dimethyl-N-propan-2-yl-4-[6-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide has a molecular weight of 574.61 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,6aR)-2,2-dimethyl-N-propan-2-yl-4-[6-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]purin-9-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide is sourced from PubChem (CID 162578614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).