1-[5-(3-hydroxyphenyl)-1-methylpyrazol-3-yl]-3-[7-[(4-methylpiperazin-1-yl)methyl]-3H-imidazo[4,5-c]pyridin-4-yl]urea

C23H27N9O2 — CID 164776641

IUPAC1-[5-(3-hydroxyphenyl)-1-methylpyrazol-3-yl]-3-[7-[(4-methylpiperazin-1-yl)methyl]-3H-imidazo[4,5-c]pyridin-4-yl]urea
SMILESCN1CCN(Cc2cnc(NC(=O)Nc3cc(-c4cccc(O)c4)n(C)n3)c3[nH]cnc23)CC1
InChIInChI=1S/C23H27N9O2/c1-30-6-8-32(9-7-30)13-16-12-24-22(21-20(16)25-14-26-21)28-23(34)27-19-11-18(31(2)29-19)15-4-3-5-17(33)10-15/h3-5,10-12,14,33H,6-9,13H2,1-2H3,(H,25,26)(H2,24,27,28,29,34)
InChIKeyHLEPOCSDKRBGID-UHFFFAOYSA-N
MW461.53 g/mol
LogP2.46
Rot. Bonds5

About 1-[5-(3-hydroxyphenyl)-1-methylpyrazol-3-yl]-3-[7-[(4-methylpiperazin-1-yl)methyl]-3H-imidazo[4,5-c]pyridin-4-yl]urea

1-[5-(3-hydroxyphenyl)-1-methylpyrazol-3-yl]-3-[7-[(4-methylpiperazin-1-yl)methyl]-3H-imidazo[4,5-c]pyridin-4-yl]urea (PubChem CID 164776641) has the molecular formula C23H27N9O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-[5-(3-hydroxyphenyl)-1-methylpyrazol-3-yl]-3-[7-[(4-methylpiperazin-1-yl)methyl]-3H-imidazo[4,5-c]pyridin-4-yl]urea.

Molecular Properties

Compound Name1-[5-(3-hydroxyphenyl)-1-methylpyrazol-3-yl]-3-[7-[(4-methylpiperazin-1-yl)methyl]-3H-imidazo[4,5-c]pyridin-4-yl]urea
PubChem CID164776641
Molecular FormulaC23H27N9O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Name1-[5-(3-hydroxyphenyl)-1-methylpyrazol-3-yl]-3-[7-[(4-methylpiperazin-1-yl)methyl]-3H-imidazo[4,5-c]pyridin-4-yl]urea
SMILESCN1CCN(Cc2cnc(NC(=O)Nc3cc(-c4cccc(O)c4)n(C)n3)c3[nH]cnc23)CC1
InChIInChI=1S/C23H27N9O2/c1-30-6-8-32(9-7-30)13-16-12-24-22(21-20(16)25-14-26-21)28-23(34)27-19-11-18(31(2)29-19)15-4-3-5-17(33)10-15/h3-5,10-12,14,33H,6-9,13H2,1-2H3,(H,25,26)(H2,24,27,28,29,34)
InChIKeyHLEPOCSDKRBGID-UHFFFAOYSA-N
XLogP2.46
TPSA127.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-hydroxyphenyl)-1-methylpyrazol-3-yl]-3-[7-[(4-methylpiperazin-1-yl)methyl]-3H-imidazo[4,5-c]pyridin-4-yl]urea?
The IUPAC name of 1-[5-(3-hydroxyphenyl)-1-methylpyrazol-3-yl]-3-[7-[(4-methylpiperazin-1-yl)methyl]-3H-imidazo[4,5-c]pyridin-4-yl]urea (CID 164776641) is 1-[5-(3-hydroxyphenyl)-1-methylpyrazol-3-yl]-3-[7-[(4-methylpiperazin-1-yl)methyl]-3H-imidazo[4,5-c]pyridin-4-yl]urea.
What is the SMILES notation for 1-[5-(3-hydroxyphenyl)-1-methylpyrazol-3-yl]-3-[7-[(4-methylpiperazin-1-yl)methyl]-3H-imidazo[4,5-c]pyridin-4-yl]urea?
The canonical SMILES for 1-[5-(3-hydroxyphenyl)-1-methylpyrazol-3-yl]-3-[7-[(4-methylpiperazin-1-yl)methyl]-3H-imidazo[4,5-c]pyridin-4-yl]urea is CN1CCN(Cc2cnc(NC(=O)Nc3cc(-c4cccc(O)c4)n(C)n3)c3[nH]cnc23)CC1.
What is the InChIKey of 1-[5-(3-hydroxyphenyl)-1-methylpyrazol-3-yl]-3-[7-[(4-methylpiperazin-1-yl)methyl]-3H-imidazo[4,5-c]pyridin-4-yl]urea?
The InChIKey is HLEPOCSDKRBGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O2/c1-30-6-8-32(9-7-30)13-16-12-24-22(21-20(16)25-14-26-21)28-23(34)27-19-11-18(31(2)29-19)15-4-3-5-17(33)10-15/h3-5,10-12,14,33H,6-9,13H2,1-2H3,(H,25,26)(H2,24,27,28,29,34).
What are the key properties of 1-[5-(3-hydroxyphenyl)-1-methylpyrazol-3-yl]-3-[7-[(4-methylpiperazin-1-yl)methyl]-3H-imidazo[4,5-c]pyridin-4-yl]urea?
1-[5-(3-hydroxyphenyl)-1-methylpyrazol-3-yl]-3-[7-[(4-methylpiperazin-1-yl)methyl]-3H-imidazo[4,5-c]pyridin-4-yl]urea has a molecular weight of 461.53 g/mol, XLogP of 2.46, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-hydroxyphenyl)-1-methylpyrazol-3-yl]-3-[7-[(4-methylpiperazin-1-yl)methyl]-3H-imidazo[4,5-c]pyridin-4-yl]urea is sourced from PubChem (CID 164776641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).