(3aR,5R,6S,6aR)-5-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol

C26H41N5O4 — CID 59383894

IUPAC(3aR,5R,6S,6aR)-5-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol
SMILESO[C@@H]1[C@H]2OC3(CCCCC3)O[C@H]2O[C@@H]1CN1CCCC1CNc1nccc(N2CCCCCC2)n1
InChIInChI=1S/C26H41N5O4/c32-22-20(33-24-23(22)34-26(35-24)11-4-3-5-12-26)18-31-16-8-9-19(31)17-28-25-27-13-10-21(29-25)30-14-6-1-2-7-15-30/h10,13,19-20,22-24,32H,1-9,11-12,14-18H2,(H,27,28,29)/t19?,20-,22+,23-,24-/m1/s1
InChIKeyAMCADPWAOWIFBZ-AXXPQRSDSA-N
MW487.65 g/mol
LogP2.89
Rot. Bonds6

About (3aR,5R,6S,6aR)-5-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol

(3aR,5R,6S,6aR)-5-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol (PubChem CID 59383894) has the molecular formula C26H41N5O4 and a molecular weight of 487.65 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol
PubChem CID59383894
Molecular FormulaC26H41N5O4
Molecular Weight487.65 g/mol
Exact Mass487.32
IUPAC Name(3aR,5R,6S,6aR)-5-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol
SMILESO[C@@H]1[C@H]2OC3(CCCCC3)O[C@H]2O[C@@H]1CN1CCCC1CNc1nccc(N2CCCCCC2)n1
InChIInChI=1S/C26H41N5O4/c32-22-20(33-24-23(22)34-26(35-24)11-4-3-5-12-26)18-31-16-8-9-19(31)17-28-25-27-13-10-21(29-25)30-14-6-1-2-7-15-30/h10,13,19-20,22-24,32H,1-9,11-12,14-18H2,(H,27,28,29)/t19?,20-,22+,23-,24-/m1/s1
InChIKeyAMCADPWAOWIFBZ-AXXPQRSDSA-N
XLogP2.89
TPSA92.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3aR,5R,6S,6aR)-5-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol?
The IUPAC name of (3aR,5R,6S,6aR)-5-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol (CID 59383894) is (3aR,5R,6S,6aR)-5-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol?
The canonical SMILES for (3aR,5R,6S,6aR)-5-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol is O[C@@H]1[C@H]2OC3(CCCCC3)O[C@H]2O[C@@H]1CN1CCCC1CNc1nccc(N2CCCCCC2)n1.
What is the InChIKey of (3aR,5R,6S,6aR)-5-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol?
The InChIKey is AMCADPWAOWIFBZ-AXXPQRSDSA-N. The full InChI is InChI=1S/C26H41N5O4/c32-22-20(33-24-23(22)34-26(35-24)11-4-3-5-12-26)18-31-16-8-9-19(31)17-28-25-27-13-10-21(29-25)30-14-6-1-2-7-15-30/h10,13,19-20,22-24,32H,1-9,11-12,14-18H2,(H,27,28,29)/t19?,20-,22+,23-,24-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol?
(3aR,5R,6S,6aR)-5-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol has a molecular weight of 487.65 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol is sourced from PubChem (CID 59383894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).