4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-hydroxypyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide

C26H27N7O3 — CID 143775013

IUPAC4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-hydroxypyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(O)c(Nc4cc(C5CC5)[nH]n4)n3)cc2C)cc1
InChIInChI=1S/C26H27N7O3/c1-14-10-20(22(36-3)11-18(14)15-4-8-17(9-5-15)25(35)27-2)29-26-28-13-21(34)24(31-26)30-23-12-19(32-33-23)16-6-7-16/h4-5,8-13,16,34H,6-7H2,1-3H3,(H,27,35)(H3,28,29,30,31,32,33)
InChIKeyFYARLXDWUXKURI-UHFFFAOYSA-N
MW485.55 g/mol
LogP4.61
Rot. Bonds8

About 4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-hydroxypyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide

4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-hydroxypyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (PubChem CID 143775013) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-hydroxypyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-hydroxypyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
PubChem CID143775013
Molecular FormulaC26H27N7O3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-hydroxypyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(O)c(Nc4cc(C5CC5)[nH]n4)n3)cc2C)cc1
InChIInChI=1S/C26H27N7O3/c1-14-10-20(22(36-3)11-18(14)15-4-8-17(9-5-15)25(35)27-2)29-26-28-13-21(34)24(31-26)30-23-12-19(32-33-23)16-6-7-16/h4-5,8-13,16,34H,6-7H2,1-3H3,(H,27,35)(H3,28,29,30,31,32,33)
InChIKeyFYARLXDWUXKURI-UHFFFAOYSA-N
XLogP4.61
TPSA137.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 54.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-hydroxypyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-hydroxypyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (CID 143775013) is 4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-hydroxypyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-hydroxypyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-hydroxypyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(O)c(Nc4cc(C5CC5)[nH]n4)n3)cc2C)cc1.
What is the InChIKey of 4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-hydroxypyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The InChIKey is FYARLXDWUXKURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3/c1-14-10-20(22(36-3)11-18(14)15-4-8-17(9-5-15)25(35)27-2)29-26-28-13-21(34)24(31-26)30-23-12-19(32-33-23)16-6-7-16/h4-5,8-13,16,34H,6-7H2,1-3H3,(H,27,35)(H3,28,29,30,31,32,33).
What are the key properties of 4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-hydroxypyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-hydroxypyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide has a molecular weight of 485.55 g/mol, XLogP of 4.61, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-hydroxypyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 143775013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).