[(3aS,4R,6R,6aR)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

C26H30F3N5O4 — CID 70643710

IUPAC[(3aS,4R,6R,6aR)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCc1nc(NCC2CC2)nc(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1-c1cc2cc(C(F)(F)F)ncc2o1
InChIInChI=1S/C26H30F3N5O4/c1-12-20(17-7-14-8-19(26(27,28)29)30-10-18(14)36-17)23(34-24(32-12)31-9-13-4-5-13)33-16-6-15(11-35)21-22(16)38-25(2,3)37-21/h7-8,10,13,15-16,21-22,35H,4-6,9,11H2,1-3H3,(H2,31,32,33,34)/t15-,16-,21-,22+/m1/s1
InChIKeyPJSYWOLBMWVXTM-AJAKECSLSA-N
MW533.55 g/mol
LogP4.75
Rot. Bonds7

About [(3aS,4R,6R,6aR)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

[(3aS,4R,6R,6aR)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (PubChem CID 70643710) has the molecular formula C26H30F3N5O4 and a molecular weight of 533.55 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aS,4R,6R,6aR)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
PubChem CID70643710
Molecular FormulaC26H30F3N5O4
Molecular Weight533.55 g/mol
Exact Mass533.22
IUPAC Name[(3aS,4R,6R,6aR)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCc1nc(NCC2CC2)nc(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1-c1cc2cc(C(F)(F)F)ncc2o1
InChIInChI=1S/C26H30F3N5O4/c1-12-20(17-7-14-8-19(26(27,28)29)30-10-18(14)36-17)23(34-24(32-12)31-9-13-4-5-13)33-16-6-15(11-35)21-22(16)38-25(2,3)37-21/h7-8,10,13,15-16,21-22,35H,4-6,9,11H2,1-3H3,(H2,31,32,33,34)/t15-,16-,21-,22+/m1/s1
InChIKeyPJSYWOLBMWVXTM-AJAKECSLSA-N
XLogP4.75
TPSA114.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(3aS,4R,6R,6aR)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,6aR)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aS,4R,6R,6aR)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (CID 70643710) is [(3aS,4R,6R,6aR)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aS,4R,6R,6aR)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aS,4R,6R,6aR)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is Cc1nc(NCC2CC2)nc(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1-c1cc2cc(C(F)(F)F)ncc2o1.
What is the InChIKey of [(3aS,4R,6R,6aR)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The InChIKey is PJSYWOLBMWVXTM-AJAKECSLSA-N. The full InChI is InChI=1S/C26H30F3N5O4/c1-12-20(17-7-14-8-19(26(27,28)29)30-10-18(14)36-17)23(34-24(32-12)31-9-13-4-5-13)33-16-6-15(11-35)21-22(16)38-25(2,3)37-21/h7-8,10,13,15-16,21-22,35H,4-6,9,11H2,1-3H3,(H2,31,32,33,34)/t15-,16-,21-,22+/m1/s1.
What are the key properties of [(3aS,4R,6R,6aR)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
[(3aS,4R,6R,6aR)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol has a molecular weight of 533.55 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aR)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-[5-(trifluoromethyl)furo[2,3-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 70643710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).