(2-methoxy-4-pyrazol-1-ylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid

C29H33N7O4 — CID 154456566

IUPAC(2-methoxy-4-pyrazol-1-ylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
SMILESCOc1cc(-n2cccn2)ccc1N(C(=O)O)c1ccnc(Nc2cccc(OCCCN3CCCCC3)c2)n1
InChIInChI=1S/C29H33N7O4/c1-39-26-21-23(35-18-6-13-31-35)10-11-25(26)36(29(37)38)27-12-14-30-28(33-27)32-22-8-5-9-24(20-22)40-19-7-17-34-15-3-2-4-16-34/h5-6,8-14,18,20-21H,2-4,7,15-17,19H2,1H3,(H,37,38)(H,30,32,33)
InChIKeyQRRKYWIFMBXBSH-UHFFFAOYSA-N
MW543.63 g/mol
LogP5.49
Rot. Bonds11

About (2-methoxy-4-pyrazol-1-ylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid

(2-methoxy-4-pyrazol-1-ylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 154456566) has the molecular formula C29H33N7O4 and a molecular weight of 543.63 g/mol. Its IUPAC name is (2-methoxy-4-pyrazol-1-ylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name(2-methoxy-4-pyrazol-1-ylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
PubChem CID154456566
Molecular FormulaC29H33N7O4
Molecular Weight543.63 g/mol
Exact Mass543.26
IUPAC Name(2-methoxy-4-pyrazol-1-ylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
SMILESCOc1cc(-n2cccn2)ccc1N(C(=O)O)c1ccnc(Nc2cccc(OCCCN3CCCCC3)c2)n1
InChIInChI=1S/C29H33N7O4/c1-39-26-21-23(35-18-6-13-31-35)10-11-25(26)36(29(37)38)27-12-14-30-28(33-27)32-22-8-5-9-24(20-22)40-19-7-17-34-15-3-2-4-16-34/h5-6,8-14,18,20-21H,2-4,7,15-17,19H2,1H3,(H,37,38)(H,30,32,33)
InChIKeyQRRKYWIFMBXBSH-UHFFFAOYSA-N
XLogP5.49
TPSA117.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-4-methylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
CID 154456331
(2,6-dimethylphenyl) N-(2,5-dimethoxyphenyl)-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 69066797
[(2,5-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
CID 69204397
(2,6-dimethoxyphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 69060967
(3,5-dichlorophenyl) N-methyl-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 154456286
[2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 69066685
(2-methylsulfanylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 91080269
(2-ethoxyphenyl)-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 154456184
[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethylphenyl)carbamic acid
CID 154456156
[2-[4-(4-aminopiperidin-1-yl)anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamic acid
CID 154456172
(2,4,6-trimethylphenyl) N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamate
CID 69062862
(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 11843159

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-pyrazol-1-ylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?
The IUPAC name of (2-methoxy-4-pyrazol-1-ylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid (CID 154456566) is (2-methoxy-4-pyrazol-1-ylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid.
What is the SMILES notation for (2-methoxy-4-pyrazol-1-ylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?
The canonical SMILES for (2-methoxy-4-pyrazol-1-ylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid is COc1cc(-n2cccn2)ccc1N(C(=O)O)c1ccnc(Nc2cccc(OCCCN3CCCCC3)c2)n1.
What is the InChIKey of (2-methoxy-4-pyrazol-1-ylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?
The InChIKey is QRRKYWIFMBXBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O4/c1-39-26-21-23(35-18-6-13-31-35)10-11-25(26)36(29(37)38)27-12-14-30-28(33-27)32-22-8-5-9-24(20-22)40-19-7-17-34-15-3-2-4-16-34/h5-6,8-14,18,20-21H,2-4,7,15-17,19H2,1H3,(H,37,38)(H,30,32,33).
What are the key properties of (2-methoxy-4-pyrazol-1-ylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid?
(2-methoxy-4-pyrazol-1-ylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 543.63 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-pyrazol-1-ylphenyl)-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 154456566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).