[(3aS,4R,6R,6aR)-4-[[2-(2-methoxyethylamino)-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

C25H30F3N5O5 — CID 70643796

IUPAC[(3aS,4R,6R,6aR)-4-[[2-(2-methoxyethylamino)-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
SMILESCOCCNc1nc(C)c(-c2cc3cc(C(F)(F)F)ncc3o2)c(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C25H30F3N5O5/c1-12-19(16-8-13-9-18(25(26,27)28)30-10-17(13)36-16)22(33-23(31-12)29-5-6-35-4)32-15-7-14(11-34)20-21(15)38-24(2,3)37-20/h8-10,14-15,20-21,34H,5-7,11H2,1-4H3,(H2,29,31,32,33)/t14-,15-,20-,21+/m1/s1
InChIKeyZRRCMUSNCVMKSQ-LYDRAKHJSA-N
MW537.54 g/mol
LogP3.98
Rot. Bonds8

About [(3aS,4R,6R,6aR)-4-[[2-(2-methoxyethylamino)-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-(2-methoxyethylamino)-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 70643796) has the molecular formula C25H30F3N5O5 and a molecular weight of 537.54 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-4-[[2-(2-methoxyethylamino)-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-(2-methoxyethylamino)-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 CID70643796
Molecular FormulaC25H30F3N5O5
Molecular Weight537.54 g/mol
Exact Mass537.22
IUPAC Name[(3aS,4R,6R,6aR)-4-[[2-(2-methoxyethylamino)-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
SMILESCOCCNc1nc(C)c(-c2cc3cc(C(F)(F)F)ncc3o2)c(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C25H30F3N5O5/c1-12-19(16-8-13-9-18(25(26,27)28)30-10-17(13)36-16)22(33-23(31-12)29-5-6-35-4)32-15-7-14(11-34)20-21(15)38-24(2,3)37-20/h8-10,14-15,20-21,34H,5-7,11H2,1-4H3,(H2,29,31,32,33)/t14-,15-,20-,21+/m1/s1
InChIKeyZRRCMUSNCVMKSQ-LYDRAKHJSA-N
XLogP3.98
TPSA123.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.54
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3aS,4R,6R,6aR)-4-[[2-(2-methoxyethylamino)-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-(2-methoxyethylamino)-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-(2-methoxyethylamino)-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 70643796) is [(3aS,4R,6R,6aR)-4-[[2-(2-methoxyethylamino)-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-(2-methoxyethylamino)-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-(2-methoxyethylamino)-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 COCCNc1nc(C)c(-c2cc3cc(C(F)(F)F)ncc3o2)c(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)n1.
What is the InChIKey of [(3aS,4R,6R,6aR)-4-[[2-(2-methoxyethylamino)-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 ZRRCMUSNCVMKSQ-LYDRAKHJSA-N. The full InChI is InChI=1S/C25H30F3N5O5/c1-12-19(16-8-13-9-18(25(26,27)28)30-10-17(13)36-16)22(33-23(31-12)29-5-6-35-4)32-15-7-14(11-34)20-21(15)38-24(2,3)37-20/h8-10,14-15,20-21,34H,5-7,11H2,1-4H3,(H2,29,31,32,33)/t14-,15-,20-,21+/m1/s1.
What are the key properties of [(3aS,4R,6R,6aR)-4-[[2-(2-methoxyethylamino)-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-(2-methoxyethylamino)-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 537.54 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aR)-4-[[2-(2-methoxyethylamino)-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 70643796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).