(3S,3aR,6S,6aR)-6-N-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-3-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine

C21H24N4O4 — CID 11912862

IUPAC(3S,3aR,6S,6aR)-6-N-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-3-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
SMILESc1cc(-c2ccc3c(c2)OCO3)nc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NCC2CC2)n1
InChIInChI=1S/C21H24N4O4/c1-2-12(1)8-23-15-9-26-20-16(10-27-19(15)20)25-21-22-6-5-14(24-21)13-3-4-17-18(7-13)29-11-28-17/h3-7,12,15-16,19-20,23H,1-2,8-11H2,(H,22,24,25)/t15-,16-,19+,20+/m0/s1
InChIKeyJOZNMUXZVFFKNP-XAMWDVODSA-N
MW396.45 g/mol
LogP1.82
Rot. Bonds6

About (3S,3aR,6S,6aR)-6-N-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-3-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine

(3S,3aR,6S,6aR)-6-N-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-3-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine (PubChem CID 11912862) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is (3S,3aR,6S,6aR)-6-N-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-3-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine.

Molecular Properties

Compound Name(3S,3aR,6S,6aR)-6-N-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-3-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
PubChem CID11912862
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name(3S,3aR,6S,6aR)-6-N-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-3-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
SMILESc1cc(-c2ccc3c(c2)OCO3)nc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NCC2CC2)n1
InChIInChI=1S/C21H24N4O4/c1-2-12(1)8-23-15-9-26-20-16(10-27-19(15)20)25-21-22-6-5-14(24-21)13-3-4-17-18(7-13)29-11-28-17/h3-7,12,15-16,19-20,23H,1-2,8-11H2,(H,22,24,25)/t15-,16-,19+,20+/m0/s1
InChIKeyJOZNMUXZVFFKNP-XAMWDVODSA-N
XLogP1.82
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,3aR,6S,6aR)-6-N-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-3-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine with MolForge

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Related Compounds

2-[[(3S,3aR,6S,6aR)-3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]carbamoyl]benzoic acid
CID 11912813
N-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]quinoline-8-sulfonamide
CID 73139069
N-[3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1,3-benzodioxole-5-carboxamide
CID 73149113
(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
N-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1,3-benzodioxole-5-carboxamide
CID 11912929
4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 171989236
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
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
(3S,3aS,6R,6aR)-6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
CID 163127498
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
3-[2-[[(3R,3aR,6R,6aS)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]pyrimidin-4-yl]benzonitrile
CID 162811414
3-[2-[(6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)amino]pyrimidin-4-yl]benzonitrile
CID 73139939

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S,6aR)-6-N-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-3-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine?
The IUPAC name of (3S,3aR,6S,6aR)-6-N-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-3-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine (CID 11912862) is (3S,3aR,6S,6aR)-6-N-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-3-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine.
What is the SMILES notation for (3S,3aR,6S,6aR)-6-N-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-3-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine?
The canonical SMILES for (3S,3aR,6S,6aR)-6-N-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-3-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine is c1cc(-c2ccc3c(c2)OCO3)nc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NCC2CC2)n1.
What is the InChIKey of (3S,3aR,6S,6aR)-6-N-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-3-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine?
The InChIKey is JOZNMUXZVFFKNP-XAMWDVODSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-2-12(1)8-23-15-9-26-20-16(10-27-19(15)20)25-21-22-6-5-14(24-21)13-3-4-17-18(7-13)29-11-28-17/h3-7,12,15-16,19-20,23H,1-2,8-11H2,(H,22,24,25)/t15-,16-,19+,20+/m0/s1.
What are the key properties of (3S,3aR,6S,6aR)-6-N-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-3-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine?
(3S,3aR,6S,6aR)-6-N-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-3-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine has a molecular weight of 396.45 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S,6aR)-6-N-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-3-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine is sourced from PubChem (CID 11912862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).