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

C20H21ClN6O — CID 73296575

IUPAC1-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESCn1cc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1
InChIInChI=1S/C20H21ClN6O/c1-27-12-14(10-24-27)25-19-23-11-16(21)17(26-19)7-6-13-4-2-3-5-15(13)20(8-9-20)18(22)28/h2-5,10-12H,6-9H2,1H3,(H2,22,28)(H,23,25,26)
InChIKeyKUZRTSMZHWGUIV-UHFFFAOYSA-N
MW396.88 g/mol
LogP2.91
Rot. Bonds7

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

1-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 73296575) has the molecular formula C20H21ClN6O and a molecular weight of 396.88 g/mol. Its IUPAC name is 1-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
PubChem CID73296575
Molecular FormulaC20H21ClN6O
Molecular Weight396.88 g/mol
Exact Mass396.15
IUPAC Name1-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESCn1cc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1
InChIInChI=1S/C20H21ClN6O/c1-27-12-14(10-24-27)25-19-23-11-16(21)17(26-19)7-6-13-4-2-3-5-15(13)20(8-9-20)18(22)28/h2-5,10-12H,6-9H2,1H3,(H2,22,28)(H,23,25,26)
InChIKeyKUZRTSMZHWGUIV-UHFFFAOYSA-N
XLogP2.91
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (CID 73296575) is 1-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is Cn1cc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1.
What is the InChIKey of 1-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is KUZRTSMZHWGUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O/c1-27-12-14(10-24-27)25-19-23-11-16(21)17(26-19)7-6-13-4-2-3-5-15(13)20(8-9-20)18(22)28/h2-5,10-12H,6-9H2,1H3,(H2,22,28)(H,23,25,26).
What are the key properties of 1-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
1-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 73296575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).