1-[4-[[5-chloro-4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea

C27H23ClN8O2 — CID 155560366

IUPAC1-[4-[[5-chloro-4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2cnc3ccccc3c2)n1
InChIInChI=1S/C27H23ClN8O2/c1-38-24-12-19(34-27(37)32-14-17-5-4-10-29-13-17)8-9-23(24)35-26-31-16-21(28)25(36-26)33-20-11-18-6-2-3-7-22(18)30-15-20/h2-13,15-16H,14H2,1H3,(H2,32,34,37)(H2,31,33,35,36)
InChIKeyHKUOPMJSOUXWMC-UHFFFAOYSA-N
MW526.99 g/mol
LogP5.89
Rot. Bonds8

About 1-[4-[[5-chloro-4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[[5-chloro-4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 155560366) has the molecular formula C27H23ClN8O2 and a molecular weight of 526.99 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[5-chloro-4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID155560366
Molecular FormulaC27H23ClN8O2
Molecular Weight526.99 g/mol
Exact Mass526.16
IUPAC Name1-[4-[[5-chloro-4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2cnc3ccccc3c2)n1
InChIInChI=1S/C27H23ClN8O2/c1-38-24-12-19(34-27(37)32-14-17-5-4-10-29-13-17)8-9-23(24)35-26-31-16-21(28)25(36-26)33-20-11-18-6-2-3-7-22(18)30-15-20/h2-13,15-16H,14H2,1H3,(H2,32,34,37)(H2,31,33,35,36)
InChIKeyHKUOPMJSOUXWMC-UHFFFAOYSA-N
XLogP5.89
TPSA125.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.99
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[5-chloro-4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea (CID 155560366) is 1-[4-[[5-chloro-4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[5-chloro-4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[5-chloro-4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea is COc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2cnc3ccccc3c2)n1.
What is the InChIKey of 1-[4-[[5-chloro-4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is HKUOPMJSOUXWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN8O2/c1-38-24-12-19(34-27(37)32-14-17-5-4-10-29-13-17)8-9-23(24)35-26-31-16-21(28)25(36-26)33-20-11-18-6-2-3-7-22(18)30-15-20/h2-13,15-16H,14H2,1H3,(H2,32,34,37)(H2,31,33,35,36).
What are the key properties of 1-[4-[[5-chloro-4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[[5-chloro-4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 526.99 g/mol, XLogP of 5.89, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-4-(quinolin-3-ylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 155560366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).