1-[4-[[5-chloro-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea

C27H25ClN8O3 — CID 155559852

IUPAC1-[4-[[5-chloro-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc3c(c2)CCC(=O)N3)n1
InChIInChI=1S/C27H25ClN8O3/c1-39-23-12-19(33-27(38)31-14-16-3-2-10-29-13-16)6-8-22(23)35-26-30-15-20(28)25(36-26)32-18-5-7-21-17(11-18)4-9-24(37)34-21/h2-3,5-8,10-13,15H,4,9,14H2,1H3,(H,34,37)(H2,31,33,38)(H2,30,32,35,36)
InChIKeyCHDPEACYBVCUDO-UHFFFAOYSA-N
MW545.00 g/mol
LogP5.23
Rot. Bonds8

About 1-[4-[[5-chloro-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[[5-chloro-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 155559852) has the molecular formula C27H25ClN8O3 and a molecular weight of 545.00 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[5-chloro-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID155559852
Molecular FormulaC27H25ClN8O3
Molecular Weight545.00 g/mol
Exact Mass544.17
IUPAC Name1-[4-[[5-chloro-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc3c(c2)CCC(=O)N3)n1
InChIInChI=1S/C27H25ClN8O3/c1-39-23-12-19(33-27(38)31-14-16-3-2-10-29-13-16)6-8-22(23)35-26-30-15-20(28)25(36-26)32-18-5-7-21-17(11-18)4-9-24(37)34-21/h2-3,5-8,10-13,15H,4,9,14H2,1H3,(H,34,37)(H2,31,33,38)(H2,30,32,35,36)
InChIKeyCHDPEACYBVCUDO-UHFFFAOYSA-N
XLogP5.23
TPSA142.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.00
LogP ≤ 55.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[5-chloro-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[5-chloro-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea (CID 155559852) is 1-[4-[[5-chloro-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[5-chloro-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[5-chloro-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea is COc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc3c(c2)CCC(=O)N3)n1.
What is the InChIKey of 1-[4-[[5-chloro-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is CHDPEACYBVCUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN8O3/c1-39-23-12-19(33-27(38)31-14-16-3-2-10-29-13-16)6-8-22(23)35-26-30-15-20(28)25(36-26)32-18-5-7-21-17(11-18)4-9-24(37)34-21/h2-3,5-8,10-13,15H,4,9,14H2,1H3,(H,34,37)(H2,31,33,38)(H2,30,32,35,36).
What are the key properties of 1-[4-[[5-chloro-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[[5-chloro-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 545.00 g/mol, XLogP of 5.23, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 155559852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).