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

C29H32ClN9O2 — CID 155517980

IUPAC1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C29H32ClN9O2/c1-38-12-14-39(15-13-38)23-8-5-21(6-9-23)34-27-24(30)19-32-28(37-27)36-25-10-7-22(16-26(25)41-2)35-29(40)33-18-20-4-3-11-31-17-20/h3-11,16-17,19H,12-15,18H2,1-2H3,(H2,33,35,40)(H2,32,34,36,37)
InChIKeyQKFJXRNRLMMGRA-UHFFFAOYSA-N
MW574.09 g/mol
LogP5.09
Rot. Bonds9

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

1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 155517980) has the molecular formula C29H32ClN9O2 and a molecular weight of 574.09 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID155517980
Molecular FormulaC29H32ClN9O2
Molecular Weight574.09 g/mol
Exact Mass573.24
IUPAC Name1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C29H32ClN9O2/c1-38-12-14-39(15-13-38)23-8-5-21(6-9-23)34-27-24(30)19-32-28(37-27)36-25-10-7-22(16-26(25)41-2)35-29(40)33-18-20-4-3-11-31-17-20/h3-11,16-17,19H,12-15,18H2,1-2H3,(H2,33,35,40)(H2,32,34,36,37)
InChIKeyQKFJXRNRLMMGRA-UHFFFAOYSA-N
XLogP5.09
TPSA119.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.09
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea (CID 155517980) is 1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea is COc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCN(C)CC3)cc2)n1.
What is the InChIKey of 1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is QKFJXRNRLMMGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN9O2/c1-38-12-14-39(15-13-38)23-8-5-21(6-9-23)34-27-24(30)19-32-28(37-27)36-25-10-7-22(16-26(25)41-2)35-29(40)33-18-20-4-3-11-31-17-20/h3-11,16-17,19H,12-15,18H2,1-2H3,(H2,33,35,40)(H2,32,34,36,37).
What are the key properties of 1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 574.09 g/mol, XLogP of 5.09, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-4-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 155517980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).