[(3aS,6R,6aR)-4-[[2-(2,3-dihydrofuran-5-ylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

C28H35N5O5 — CID 70644035

IUPAC[(3aS,6R,6aR)-4-[[2-(2,3-dihydrofuran-5-ylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCCc1cc2cc(-c3c(C)nc(NCC4=CCCO4)nc3NC3C[C@H](CO)[C@H]4OC(C)(C)O[C@@H]34)oc2cn1
InChIInChI=1S/C28H35N5O5/c1-5-18-9-16-11-21(36-22(16)13-29-18)23-15(2)31-27(30-12-19-7-6-8-35-19)33-26(23)32-20-10-17(14-34)24-25(20)38-28(3,4)37-24/h7,9,11,13,17,20,24-25,34H,5-6,8,10,12,14H2,1-4H3,(H2,30,31,32,33)/t17-,20?,24-,25+/m1/s1
InChIKeyDQIJGKCHSKDOSL-OBXKHAFISA-N
MW521.62 g/mol
LogP4.18
Rot. Bonds8

About [(3aS,6R,6aR)-4-[[2-(2,3-dihydrofuran-5-ylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

[(3aS,6R,6aR)-4-[[2-(2,3-dihydrofuran-5-ylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (PubChem CID 70644035) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is [(3aS,6R,6aR)-4-[[2-(2,3-dihydrofuran-5-ylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-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,6R,6aR)-4-[[2-(2,3-dihydrofuran-5-ylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
PubChem CID70644035
Molecular FormulaC28H35N5O5
Molecular Weight521.62 g/mol
Exact Mass521.26
IUPAC Name[(3aS,6R,6aR)-4-[[2-(2,3-dihydrofuran-5-ylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCCc1cc2cc(-c3c(C)nc(NCC4=CCCO4)nc3NC3C[C@H](CO)[C@H]4OC(C)(C)O[C@@H]34)oc2cn1
InChIInChI=1S/C28H35N5O5/c1-5-18-9-16-11-21(36-22(16)13-29-18)23-15(2)31-27(30-12-19-7-6-8-35-19)33-26(23)32-20-10-17(14-34)24-25(20)38-28(3,4)37-24/h7,9,11,13,17,20,24-25,34H,5-6,8,10,12,14H2,1-4H3,(H2,30,31,32,33)/t17-,20?,24-,25+/m1/s1
InChIKeyDQIJGKCHSKDOSL-OBXKHAFISA-N
XLogP4.18
TPSA123.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(3aS,6R,6aR)-4-[[2-(2,3-dihydrofuran-5-ylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-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,6R,6aR)-4-[[2-(2,3-dihydrofuran-5-ylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-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,6R,6aR)-4-[[2-(2,3-dihydrofuran-5-ylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (CID 70644035) is [(3aS,6R,6aR)-4-[[2-(2,3-dihydrofuran-5-ylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-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,6R,6aR)-4-[[2-(2,3-dihydrofuran-5-ylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-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,6R,6aR)-4-[[2-(2,3-dihydrofuran-5-ylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is CCc1cc2cc(-c3c(C)nc(NCC4=CCCO4)nc3NC3C[C@H](CO)[C@H]4OC(C)(C)O[C@@H]34)oc2cn1.
What is the InChIKey of [(3aS,6R,6aR)-4-[[2-(2,3-dihydrofuran-5-ylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The InChIKey is DQIJGKCHSKDOSL-OBXKHAFISA-N. The full InChI is InChI=1S/C28H35N5O5/c1-5-18-9-16-11-21(36-22(16)13-29-18)23-15(2)31-27(30-12-19-7-6-8-35-19)33-26(23)32-20-10-17(14-34)24-25(20)38-28(3,4)37-24/h7,9,11,13,17,20,24-25,34H,5-6,8,10,12,14H2,1-4H3,(H2,30,31,32,33)/t17-,20?,24-,25+/m1/s1.
What are the key properties of [(3aS,6R,6aR)-4-[[2-(2,3-dihydrofuran-5-ylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
[(3aS,6R,6aR)-4-[[2-(2,3-dihydrofuran-5-ylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-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 521.62 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6R,6aR)-4-[[2-(2,3-dihydrofuran-5-ylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-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 70644035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).