N-[(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]furan-2-carboxamide

C27H24N4O4 — CID 25390800

IUPACN-[(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]furan-2-carboxamide
SMILESO=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccc(-c3ccccc3)cc2)n1)c1ccco1
InChIInChI=1S/C27H24N4O4/c32-26(23-7-4-14-33-23)29-21-15-34-25-22(16-35-24(21)25)31-27-28-13-12-20(30-27)19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-14,21-22,24-25H,15-16H2,(H,29,32)(H,28,30,31)/t21-,22-,24+,25+/m0/s1
InChIKeyQJKYUKPRMPTVDV-ZCAIMPEWSA-N
MW468.51 g/mol
LogP3.78
Rot. Bonds6

About N-[(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]furan-2-carboxamide

N-[(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]furan-2-carboxamide (PubChem CID 25390800) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is N-[(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]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(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]furan-2-carboxamide
PubChem CID25390800
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC NameN-[(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]furan-2-carboxamide
SMILESO=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccc(-c3ccccc3)cc2)n1)c1ccco1
InChIInChI=1S/C27H24N4O4/c32-26(23-7-4-14-33-23)29-21-15-34-25-22(16-35-24(21)25)31-27-28-13-12-20(30-27)19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-14,21-22,24-25H,15-16H2,(H,29,32)(H,28,30,31)/t21-,22-,24+,25+/m0/s1
InChIKeyQJKYUKPRMPTVDV-ZCAIMPEWSA-N
XLogP3.78
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(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]furan-2-carboxamide with MolForge

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Related Compounds

N-[(3S,3aS,6R,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2-dimethylpropanamide
CID 162810394
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
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
2-[2-[[(3R,3aR,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 163070893
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]-4-methoxybenzamide
CID 11912001
2-[[(3S,3aR,6S,6aR)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]carbamoyl]benzoic acid
CID 11911871
2-[[(3R,3aR,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]carbamoyl]benzoic acid
CID 162979298
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-[3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-thiophen-2-ylacetamide
CID 73139431
[(3S,3aR,6S,6aR)-6-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(furan-2-ylmethyl)azanium
CID 11913316
N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 73139550
2-[1-[2-[[(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]-2-oxoethyl]cyclopentyl]acetate
CID 11913312

Frequently Asked Questions

What is the IUPAC name of N-[(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]furan-2-carboxamide?
The IUPAC name of N-[(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]furan-2-carboxamide (CID 25390800) is N-[(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]furan-2-carboxamide.
What is the SMILES notation for N-[(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]furan-2-carboxamide?
The canonical SMILES for N-[(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]furan-2-carboxamide is O=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccc(-c3ccccc3)cc2)n1)c1ccco1.
What is the InChIKey of N-[(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]furan-2-carboxamide?
The InChIKey is QJKYUKPRMPTVDV-ZCAIMPEWSA-N. The full InChI is InChI=1S/C27H24N4O4/c32-26(23-7-4-14-33-23)29-21-15-34-25-22(16-35-24(21)25)31-27-28-13-12-20(30-27)19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-14,21-22,24-25H,15-16H2,(H,29,32)(H,28,30,31)/t21-,22-,24+,25+/m0/s1.
What are the key properties of N-[(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]furan-2-carboxamide?
N-[(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]furan-2-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(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]furan-2-carboxamide is sourced from PubChem (CID 25390800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).