2-[[5-chloro-2-[(2-ethylpyrazol-3-yl)amino]-4-pyridinyl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylbenzamide

C25H32ClN7O2 — CID 58408371

IUPAC2-[[5-chloro-2-[(2-ethylpyrazol-3-yl)amino]-4-pyridinyl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylbenzamide
SMILESCCn1nccc1Nc1cc(Cc2ccc(N3CCN(CCO)CC3)cc2C(=O)NC)c(Cl)cn1
InChIInChI=1S/C25H32ClN7O2/c1-3-33-24(6-7-29-33)30-23-15-19(22(26)17-28-23)14-18-4-5-20(16-21(18)25(35)27-2)32-10-8-31(9-11-32)12-13-34/h4-7,15-17,34H,3,8-14H2,1-2H3,(H,27,35)(H,28,30)
InChIKeyBFVUWWWMYQWSDN-UHFFFAOYSA-N
MW498.03 g/mol
LogP2.76
Rot. Bonds9

About 2-[[5-chloro-2-[(2-ethylpyrazol-3-yl)amino]-4-pyridinyl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylbenzamide

2-[[5-chloro-2-[(2-ethylpyrazol-3-yl)amino]-4-pyridinyl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylbenzamide (PubChem CID 58408371) has the molecular formula C25H32ClN7O2 and a molecular weight of 498.03 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(2-ethylpyrazol-3-yl)amino]-4-pyridinyl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[(2-ethylpyrazol-3-yl)amino]-4-pyridinyl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylbenzamide
PubChem CID58408371
Molecular FormulaC25H32ClN7O2
Molecular Weight498.03 g/mol
Exact Mass497.23
IUPAC Name2-[[5-chloro-2-[(2-ethylpyrazol-3-yl)amino]-4-pyridinyl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylbenzamide
SMILESCCn1nccc1Nc1cc(Cc2ccc(N3CCN(CCO)CC3)cc2C(=O)NC)c(Cl)cn1
InChIInChI=1S/C25H32ClN7O2/c1-3-33-24(6-7-29-33)30-23-15-19(22(26)17-28-23)14-18-4-5-20(16-21(18)25(35)27-2)32-10-8-31(9-11-32)12-13-34/h4-7,15-17,34H,3,8-14H2,1-2H3,(H,27,35)(H,28,30)
InChIKeyBFVUWWWMYQWSDN-UHFFFAOYSA-N
XLogP2.76
TPSA98.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.03
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(2-ethylpyrazol-3-yl)amino]-4-pyridinyl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[(2-ethylpyrazol-3-yl)amino]-4-pyridinyl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylbenzamide (CID 58408371) is 2-[[5-chloro-2-[(2-ethylpyrazol-3-yl)amino]-4-pyridinyl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[(2-ethylpyrazol-3-yl)amino]-4-pyridinyl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[(2-ethylpyrazol-3-yl)amino]-4-pyridinyl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylbenzamide is CCn1nccc1Nc1cc(Cc2ccc(N3CCN(CCO)CC3)cc2C(=O)NC)c(Cl)cn1.
What is the InChIKey of 2-[[5-chloro-2-[(2-ethylpyrazol-3-yl)amino]-4-pyridinyl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylbenzamide?
The InChIKey is BFVUWWWMYQWSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN7O2/c1-3-33-24(6-7-29-33)30-23-15-19(22(26)17-28-23)14-18-4-5-20(16-21(18)25(35)27-2)32-10-8-31(9-11-32)12-13-34/h4-7,15-17,34H,3,8-14H2,1-2H3,(H,27,35)(H,28,30).
What are the key properties of 2-[[5-chloro-2-[(2-ethylpyrazol-3-yl)amino]-4-pyridinyl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylbenzamide?
2-[[5-chloro-2-[(2-ethylpyrazol-3-yl)amino]-4-pyridinyl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylbenzamide has a molecular weight of 498.03 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(2-ethylpyrazol-3-yl)amino]-4-pyridinyl]methyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 58408371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).