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

C25H21N5O5 — CID 73149113

IUPACN-[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
SMILESN#Cc1cccc(-c2ccnc(NC3COC4C(NC(=O)c5ccc6c(c5)OCO6)COC34)n2)c1
InChIInChI=1S/C25H21N5O5/c26-10-14-2-1-3-15(8-14)17-6-7-27-25(29-17)30-19-12-33-22-18(11-32-23(19)22)28-24(31)16-4-5-20-21(9-16)35-13-34-20/h1-9,18-19,22-23H,11-13H2,(H,28,31)(H,27,29,30)
InChIKeyUKDFHKHNOGMMRR-UHFFFAOYSA-N
MW471.47 g/mol
LogP2.12
Rot. Bonds5

About 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

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 (PubChem CID 73149113) has the molecular formula C25H21N5O5 and a molecular weight of 471.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID73149113
Molecular FormulaC25H21N5O5
Molecular Weight471.47 g/mol
Exact Mass471.15
IUPAC NameN-[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
SMILESN#Cc1cccc(-c2ccnc(NC3COC4C(NC(=O)c5ccc6c(c5)OCO6)COC34)n2)c1
InChIInChI=1S/C25H21N5O5/c26-10-14-2-1-3-15(8-14)17-6-7-27-25(29-17)30-19-12-33-22-18(11-32-23(19)22)28-24(31)16-4-5-20-21(9-16)35-13-34-20/h1-9,18-19,22-23H,11-13H2,(H,28,31)(H,27,29,30)
InChIKeyUKDFHKHNOGMMRR-UHFFFAOYSA-N
XLogP2.12
TPSA127.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

3-[2-[(6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)amino]pyrimidin-4-yl]benzonitrile
CID 73139939
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
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-[(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
2-[[3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide
CID 73139940
methyl 2-[[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
CID 162812487
[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-prop-2-enylcarbamate
CID 162812929
(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
N-[(3S,3aS,6R,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-methylbenzamide
CID 162980082
N-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]cyclopropanecarboxamide
CID 11913349
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-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2-dimethylpropanamide
CID 73140058

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cccc(-c2ccnc(NC3COC4C(NC(=O)c5ccc6c(c5)OCO6)COC34)n2)c1.
What is the InChIKey of 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?
The InChIKey is UKDFHKHNOGMMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O5/c26-10-14-2-1-3-15(8-14)17-6-7-27-25(29-17)30-19-12-33-22-18(11-32-23(19)22)28-24(31)16-4-5-20-21(9-16)35-13-34-20/h1-9,18-19,22-23H,11-13H2,(H,28,31)(H,27,29,30).
What are the key properties of 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?
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 has a molecular weight of 471.47 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73149113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).