2-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]-2-methylpropanamide

C20H23ClN6O — CID 73294786

IUPAC2-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]-2-methylpropanamide
SMILESCn1cc(Nc2ncc(Cl)c(CCc3ccccc3C(C)(C)C(N)=O)n2)cn1
InChIInChI=1S/C20H23ClN6O/c1-20(2,18(22)28)15-7-5-4-6-13(15)8-9-17-16(21)11-23-19(26-17)25-14-10-24-27(3)12-14/h4-7,10-12H,8-9H2,1-3H3,(H2,22,28)(H,23,25,26)
InChIKeyGGJRNPWQYMGFOS-UHFFFAOYSA-N
MW398.90 g/mol
LogP3.16
Rot. Bonds7

About 2-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]-2-methylpropanamide

2-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]-2-methylpropanamide (PubChem CID 73294786) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is 2-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]-2-methylpropanamide
PubChem CID73294786
Molecular FormulaC20H23ClN6O
Molecular Weight398.90 g/mol
Exact Mass398.16
IUPAC Name2-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]-2-methylpropanamide
SMILESCn1cc(Nc2ncc(Cl)c(CCc3ccccc3C(C)(C)C(N)=O)n2)cn1
InChIInChI=1S/C20H23ClN6O/c1-20(2,18(22)28)15-7-5-4-6-13(15)8-9-17-16(21)11-23-19(26-17)25-14-10-24-27(3)12-14/h4-7,10-12H,8-9H2,1-3H3,(H2,22,28)(H,23,25,26)
InChIKeyGGJRNPWQYMGFOS-UHFFFAOYSA-N
XLogP3.16
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]-2-methylpropanamide?
The IUPAC name of 2-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]-2-methylpropanamide (CID 73294786) is 2-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for 2-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]-2-methylpropanamide?
The canonical SMILES for 2-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]-2-methylpropanamide is Cn1cc(Nc2ncc(Cl)c(CCc3ccccc3C(C)(C)C(N)=O)n2)cn1.
What is the InChIKey of 2-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]-2-methylpropanamide?
The InChIKey is GGJRNPWQYMGFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O/c1-20(2,18(22)28)15-7-5-4-6-13(15)8-9-17-16(21)11-23-19(26-17)25-14-10-24-27(3)12-14/h4-7,10-12H,8-9H2,1-3H3,(H2,22,28)(H,23,25,26).
What are the key properties of 2-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]-2-methylpropanamide?
2-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]-2-methylpropanamide has a molecular weight of 398.90 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 73294786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).