1-(2-chloro-5-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea

C23H26ClN7O2 — CID 56594743

IUPAC1-(2-chloro-5-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
SMILESCOc1ccc(Cl)c(NC(=O)Nc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1
InChIInChI=1S/C23H26ClN7O2/c1-30-9-11-31(12-10-30)17-5-3-16(4-6-17)27-21-14-22(26-15-25-21)29-23(32)28-20-13-18(33-2)7-8-19(20)24/h3-8,13-15H,9-12H2,1-2H3,(H3,25,26,27,28,29,32)
InChIKeyNVOHUTVLFUTBHX-UHFFFAOYSA-N
MW467.96 g/mol
LogP4.28
Rot. Bonds6

About 1-(2-chloro-5-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea

1-(2-chloro-5-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea (PubChem CID 56594743) has the molecular formula C23H26ClN7O2 and a molecular weight of 467.96 g/mol. Its IUPAC name is 1-(2-chloro-5-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-(2-chloro-5-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
PubChem CID56594743
Molecular FormulaC23H26ClN7O2
Molecular Weight467.96 g/mol
Exact Mass467.18
IUPAC Name1-(2-chloro-5-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
SMILESCOc1ccc(Cl)c(NC(=O)Nc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1
InChIInChI=1S/C23H26ClN7O2/c1-30-9-11-31(12-10-30)17-5-3-16(4-6-17)27-21-14-22(26-15-25-21)29-23(32)28-20-13-18(33-2)7-8-19(20)24/h3-8,13-15H,9-12H2,1-2H3,(H3,25,26,27,28,29,32)
InChIKeyNVOHUTVLFUTBHX-UHFFFAOYSA-N
XLogP4.28
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2-chloro-5-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?
The IUPAC name of 1-(2-chloro-5-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea (CID 56594743) is 1-(2-chloro-5-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea.
What is the SMILES notation for 1-(2-chloro-5-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?
The canonical SMILES for 1-(2-chloro-5-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea is COc1ccc(Cl)c(NC(=O)Nc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1.
What is the InChIKey of 1-(2-chloro-5-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?
The InChIKey is NVOHUTVLFUTBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O2/c1-30-9-11-31(12-10-30)17-5-3-16(4-6-17)27-21-14-22(26-15-25-21)29-23(32)28-20-13-18(33-2)7-8-19(20)24/h3-8,13-15H,9-12H2,1-2H3,(H3,25,26,27,28,29,32).
What are the key properties of 1-(2-chloro-5-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?
1-(2-chloro-5-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea has a molecular weight of 467.96 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methoxyphenyl)-3-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea is sourced from PubChem (CID 56594743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).