1-[4-(furan-2-yl)-11-(3-hydroxypropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea

C19H17N9O3 — CID 11711438

IUPAC1-[4-(furan-2-yl)-11-(3-hydroxypropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1nc2nn(CCCO)cc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C19H17N9O3/c29-9-2-8-27-11-13-15(25-27)23-18(24-19(30)21-12-4-6-20-7-5-12)28-17(13)22-16(26-28)14-3-1-10-31-14/h1,3-7,10-11,29H,2,8-9H2,(H2,20,21,23,24,25,30)
InChIKeyGFZYPXHAEKVIKQ-UHFFFAOYSA-N
MW419.41 g/mol
LogP2.16
Rot. Bonds6

About 1-[4-(furan-2-yl)-11-(3-hydroxypropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea

1-[4-(furan-2-yl)-11-(3-hydroxypropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea (PubChem CID 11711438) has the molecular formula C19H17N9O3 and a molecular weight of 419.41 g/mol. Its IUPAC name is 1-[4-(furan-2-yl)-11-(3-hydroxypropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[4-(furan-2-yl)-11-(3-hydroxypropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea
PubChem CID11711438
Molecular FormulaC19H17N9O3
Molecular Weight419.41 g/mol
Exact Mass419.15
IUPAC Name1-[4-(furan-2-yl)-11-(3-hydroxypropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1nc2nn(CCCO)cc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C19H17N9O3/c29-9-2-8-27-11-13-15(25-27)23-18(24-19(30)21-12-4-6-20-7-5-12)28-17(13)22-16(26-28)14-3-1-10-31-14/h1,3-7,10-11,29H,2,8-9H2,(H2,20,21,23,24,25,30)
InChIKeyGFZYPXHAEKVIKQ-UHFFFAOYSA-N
XLogP2.16
TPSA148.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[4-(furan-2-yl)-11-(3-hydroxypropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-yl)-11-(3-hydroxypropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[4-(furan-2-yl)-11-(3-hydroxypropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea (CID 11711438) is 1-[4-(furan-2-yl)-11-(3-hydroxypropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[4-(furan-2-yl)-11-(3-hydroxypropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[4-(furan-2-yl)-11-(3-hydroxypropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea is O=C(Nc1ccncc1)Nc1nc2nn(CCCO)cc2c2nc(-c3ccco3)nn12.
What is the InChIKey of 1-[4-(furan-2-yl)-11-(3-hydroxypropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea?
The InChIKey is GFZYPXHAEKVIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N9O3/c29-9-2-8-27-11-13-15(25-27)23-18(24-19(30)21-12-4-6-20-7-5-12)28-17(13)22-16(26-28)14-3-1-10-31-14/h1,3-7,10-11,29H,2,8-9H2,(H2,20,21,23,24,25,30).
What are the key properties of 1-[4-(furan-2-yl)-11-(3-hydroxypropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea?
1-[4-(furan-2-yl)-11-(3-hydroxypropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea has a molecular weight of 419.41 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-yl)-11-(3-hydroxypropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea is sourced from PubChem (CID 11711438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).