(3S,3aR,6S,6aR)-3-N-benzyl-6-N-[4-(2-methoxyphenyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine

C24H26N4O3 — CID 11913021

IUPAC(3S,3aR,6S,6aR)-3-N-benzyl-6-N-[4-(2-methoxyphenyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
SMILESCOc1ccccc1-c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NCc2ccccc2)n1
InChIInChI=1S/C24H26N4O3/c1-29-21-10-6-5-9-17(21)18-11-12-25-24(27-18)28-20-15-31-22-19(14-30-23(20)22)26-13-16-7-3-2-4-8-16/h2-12,19-20,22-23,26H,13-15H2,1H3,(H,25,27,28)/t19-,20-,22+,23+/m0/s1
InChIKeyUQQCMRUXQBRXOZ-JFJDKTSWSA-N
MW418.50 g/mol
LogP2.89
Rot. Bonds7

About (3S,3aR,6S,6aR)-3-N-benzyl-6-N-[4-(2-methoxyphenyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine

(3S,3aR,6S,6aR)-3-N-benzyl-6-N-[4-(2-methoxyphenyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine (PubChem CID 11913021) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is (3S,3aR,6S,6aR)-3-N-benzyl-6-N-[4-(2-methoxyphenyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine.

Molecular Properties

Compound Name(3S,3aR,6S,6aR)-3-N-benzyl-6-N-[4-(2-methoxyphenyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
PubChem CID11913021
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name(3S,3aR,6S,6aR)-3-N-benzyl-6-N-[4-(2-methoxyphenyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
SMILESCOc1ccccc1-c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NCc2ccccc2)n1
InChIInChI=1S/C24H26N4O3/c1-29-21-10-6-5-9-17(21)18-11-12-25-24(27-18)28-20-15-31-22-19(14-30-23(20)22)26-13-16-7-3-2-4-8-16/h2-12,19-20,22-23,26H,13-15H2,1H3,(H,25,27,28)/t19-,20-,22+,23+/m0/s1
InChIKeyUQQCMRUXQBRXOZ-JFJDKTSWSA-N
XLogP2.89
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,3aR,6S,6aR)-3-N-benzyl-6-N-[4-(2-methoxyphenyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-[3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea
CID 73149102
N-[(3S,3aS,6R,6aR)-3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 163118770
N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1-phenylmethanesulfonamide
CID 73138996
3-[[[(3S,3aS,6R,6aR)-6-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile
CID 162806334
2-methoxy-N-[3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 73140015
6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-3-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
CID 73140085
[(3S,3aS,6S,6aS)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate
CID 162803732
4-oxo-4-[[3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]butanoic acid
CID 73139114
(3R,3aR,6S,6aS)-6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-3-N-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
CID 162802999
4-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-4-oxobutanoic acid
CID 11913311
N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methanesulfonamide
CID 11912824
N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methanesulfonamide
CID 73139560

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S,6aR)-3-N-benzyl-6-N-[4-(2-methoxyphenyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine?
The IUPAC name of (3S,3aR,6S,6aR)-3-N-benzyl-6-N-[4-(2-methoxyphenyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine (CID 11913021) is (3S,3aR,6S,6aR)-3-N-benzyl-6-N-[4-(2-methoxyphenyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine.
What is the SMILES notation for (3S,3aR,6S,6aR)-3-N-benzyl-6-N-[4-(2-methoxyphenyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine?
The canonical SMILES for (3S,3aR,6S,6aR)-3-N-benzyl-6-N-[4-(2-methoxyphenyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine is COc1ccccc1-c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NCc2ccccc2)n1.
What is the InChIKey of (3S,3aR,6S,6aR)-3-N-benzyl-6-N-[4-(2-methoxyphenyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine?
The InChIKey is UQQCMRUXQBRXOZ-JFJDKTSWSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-29-21-10-6-5-9-17(21)18-11-12-25-24(27-18)28-20-15-31-22-19(14-30-23(20)22)26-13-16-7-3-2-4-8-16/h2-12,19-20,22-23,26H,13-15H2,1H3,(H,25,27,28)/t19-,20-,22+,23+/m0/s1.
What are the key properties of (3S,3aR,6S,6aR)-3-N-benzyl-6-N-[4-(2-methoxyphenyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine?
(3S,3aR,6S,6aR)-3-N-benzyl-6-N-[4-(2-methoxyphenyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine has a molecular weight of 418.50 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S,6aR)-3-N-benzyl-6-N-[4-(2-methoxyphenyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine is sourced from PubChem (CID 11913021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).