1-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-naphthalen-1-ylurea

C25H29N5O3 — CID 11941645

IUPAC1-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-naphthalen-1-ylurea
SMILESCC(C)(C)c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)Nc2cccc3ccccc23)n1
InChIInChI=1S/C25H29N5O3/c1-25(2,3)20-11-12-26-23(30-20)27-18-13-32-22-19(14-33-21(18)22)29-24(31)28-17-10-6-8-15-7-4-5-9-16(15)17/h4-12,18-19,21-22H,13-14H2,1-3H3,(H,26,27,30)(H2,28,29,31)/t18-,19-,21+,22+/m0/s1
InChIKeyWIXLHPXDOZZVIF-SEIRJHJZSA-N
MW447.54 g/mol
LogP3.70
Rot. Bonds4

About 1-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-naphthalen-1-ylurea

1-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-naphthalen-1-ylurea (PubChem CID 11941645) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-naphthalen-1-ylurea
PubChem CID11941645
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name1-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-naphthalen-1-ylurea
SMILESCC(C)(C)c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)Nc2cccc3ccccc23)n1
InChIInChI=1S/C25H29N5O3/c1-25(2,3)20-11-12-26-23(30-20)27-18-13-32-22-19(14-33-21(18)22)29-24(31)28-17-10-6-8-15-7-4-5-9-16(15)17/h4-12,18-19,21-22H,13-14H2,1-3H3,(H,26,27,30)(H2,28,29,31)/t18-,19-,21+,22+/m0/s1
InChIKeyWIXLHPXDOZZVIF-SEIRJHJZSA-N
XLogP3.70
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-naphthalen-1-ylurea with MolForge

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Related Compounds

1-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-cyclohexylurea
CID 11941640
1-[(3R,3aR,6S,6aS)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(3,5-dimethoxyphenyl)urea
CID 162967091
1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-phenylthiourea
CID 74693852
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
[(3S,3aR,6R,6aS)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 11913071
[(3R,3aR,6R,6aR)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 163117820
methyl 1-[(3S,3aS,6R,6aR)-3-(naphthalen-1-ylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
CID 162805284
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
1-naphthalen-1-yl-3-[6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]urea
CID 73134378
1-[(3S,3aS,6R,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-naphthalen-1-ylurea
CID 162804195
[3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 73130975
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-naphthalen-1-ylurea (CID 11941645) is 1-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-naphthalen-1-ylurea is CC(C)(C)c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)Nc2cccc3ccccc23)n1.
What is the InChIKey of 1-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-naphthalen-1-ylurea?
The InChIKey is WIXLHPXDOZZVIF-SEIRJHJZSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-25(2,3)20-11-12-26-23(30-20)27-18-13-32-22-19(14-33-21(18)22)29-24(31)28-17-10-6-8-15-7-4-5-9-16(15)17/h4-12,18-19,21-22H,13-14H2,1-3H3,(H,26,27,30)(H2,28,29,31)/t18-,19-,21+,22+/m0/s1.
What are the key properties of 1-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-naphthalen-1-ylurea?
1-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-naphthalen-1-ylurea has a molecular weight of 447.54 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 11941645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).