2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]naphthalen-1-yl]piperidin-1-yl]-N-methylacetamide

C26H29ClN8O — CID 67169603

IUPAC2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]naphthalen-1-yl]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC(c2ccc(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)c3ccccc23)CC1
InChIInChI=1S/C26H29ClN8O/c1-16-13-23(34-33-16)31-25-21(27)14-29-26(32-25)30-22-8-7-18(19-5-3-4-6-20(19)22)17-9-11-35(12-10-17)15-24(36)28-2/h3-8,13-14,17H,9-12,15H2,1-2H3,(H,28,36)(H3,29,30,31,32,33,34)
InChIKeyNMDSSTJNLHMETN-UHFFFAOYSA-N
MW505.03 g/mol
LogP4.73
Rot. Bonds7

About 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]naphthalen-1-yl]piperidin-1-yl]-N-methylacetamide

2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]naphthalen-1-yl]piperidin-1-yl]-N-methylacetamide (PubChem CID 67169603) has the molecular formula C26H29ClN8O and a molecular weight of 505.03 g/mol. Its IUPAC name is 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]naphthalen-1-yl]piperidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]naphthalen-1-yl]piperidin-1-yl]-N-methylacetamide
PubChem CID67169603
Molecular FormulaC26H29ClN8O
Molecular Weight505.03 g/mol
Exact Mass504.22
IUPAC Name2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]naphthalen-1-yl]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC(c2ccc(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)c3ccccc23)CC1
InChIInChI=1S/C26H29ClN8O/c1-16-13-23(34-33-16)31-25-21(27)14-29-26(32-25)30-22-8-7-18(19-5-3-4-6-20(19)22)17-9-11-35(12-10-17)15-24(36)28-2/h3-8,13-14,17H,9-12,15H2,1-2H3,(H,28,36)(H3,29,30,31,32,33,34)
InChIKeyNMDSSTJNLHMETN-UHFFFAOYSA-N
XLogP4.73
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.03
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]naphthalen-1-yl]piperidin-1-yl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]naphthalen-1-yl]piperidin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]naphthalen-1-yl]piperidin-1-yl]-N-methylacetamide (CID 67169603) is 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]naphthalen-1-yl]piperidin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]naphthalen-1-yl]piperidin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]naphthalen-1-yl]piperidin-1-yl]-N-methylacetamide is CNC(=O)CN1CCC(c2ccc(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)c3ccccc23)CC1.
What is the InChIKey of 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]naphthalen-1-yl]piperidin-1-yl]-N-methylacetamide?
The InChIKey is NMDSSTJNLHMETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN8O/c1-16-13-23(34-33-16)31-25-21(27)14-29-26(32-25)30-22-8-7-18(19-5-3-4-6-20(19)22)17-9-11-35(12-10-17)15-24(36)28-2/h3-8,13-14,17H,9-12,15H2,1-2H3,(H,28,36)(H3,29,30,31,32,33,34).
What are the key properties of 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]naphthalen-1-yl]piperidin-1-yl]-N-methylacetamide?
2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]naphthalen-1-yl]piperidin-1-yl]-N-methylacetamide has a molecular weight of 505.03 g/mol, XLogP of 4.73, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]naphthalen-1-yl]piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 67169603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).