1-[(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]-3-(3-cyanophenyl)urea

C25H24N6O4 — CID 11912003

IUPAC1-[(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]-3-(3-cyanophenyl)urea
SMILESCOc1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)Nc3cccc(C#N)c3)n2)cc1
InChIInChI=1S/C25H24N6O4/c1-33-18-7-5-16(6-8-18)19-9-10-27-24(29-19)30-20-13-34-23-21(14-35-22(20)23)31-25(32)28-17-4-2-3-15(11-17)12-26/h2-11,20-23H,13-14H2,1H3,(H,27,29,30)(H2,28,31,32)/t20-,21-,22+,23+/m0/s1
InChIKeyABBGHJJBHAIDHI-MYDTUXCISA-N
MW472.51 g/mol
LogP2.79
Rot. Bonds6

About 1-[(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]-3-(3-cyanophenyl)urea

1-[(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]-3-(3-cyanophenyl)urea (PubChem CID 11912003) has the molecular formula C25H24N6O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is 1-[(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]-3-(3-cyanophenyl)urea.

Molecular Properties

Compound Name1-[(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]-3-(3-cyanophenyl)urea
PubChem CID11912003
Molecular FormulaC25H24N6O4
Molecular Weight472.51 g/mol
Exact Mass472.19
IUPAC Name1-[(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]-3-(3-cyanophenyl)urea
SMILESCOc1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)Nc3cccc(C#N)c3)n2)cc1
InChIInChI=1S/C25H24N6O4/c1-33-18-7-5-16(6-8-18)19-9-10-27-24(29-19)30-20-13-34-23-21(14-35-22(20)23)31-25(32)28-17-4-2-3-15(11-17)12-26/h2-11,20-23H,13-14H2,1H3,(H,27,29,30)(H2,28,31,32)/t20-,21-,22+,23+/m0/s1
InChIKeyABBGHJJBHAIDHI-MYDTUXCISA-N
XLogP2.79
TPSA130.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(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]-3-(3-cyanophenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(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]-3-(3-cyanophenyl)urea?
The IUPAC name of 1-[(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]-3-(3-cyanophenyl)urea (CID 11912003) is 1-[(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]-3-(3-cyanophenyl)urea.
What is the SMILES notation for 1-[(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]-3-(3-cyanophenyl)urea?
The canonical SMILES for 1-[(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]-3-(3-cyanophenyl)urea is COc1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)Nc3cccc(C#N)c3)n2)cc1.
What is the InChIKey of 1-[(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]-3-(3-cyanophenyl)urea?
The InChIKey is ABBGHJJBHAIDHI-MYDTUXCISA-N. The full InChI is InChI=1S/C25H24N6O4/c1-33-18-7-5-16(6-8-18)19-9-10-27-24(29-19)30-20-13-34-23-21(14-35-22(20)23)31-25(32)28-17-4-2-3-15(11-17)12-26/h2-11,20-23H,13-14H2,1H3,(H,27,29,30)(H2,28,31,32)/t20-,21-,22+,23+/m0/s1.
What are the key properties of 1-[(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]-3-(3-cyanophenyl)urea?
1-[(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]-3-(3-cyanophenyl)urea has a molecular weight of 472.51 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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]-3-(3-cyanophenyl)urea is sourced from PubChem (CID 11912003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).