1-[2-[2-[5-chloro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide

C20H21ClN6O — CID 73296875

IUPAC1-[2-[2-[5-chloro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESCc1cc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)n[nH]1
InChIInChI=1S/C20H21ClN6O/c1-12-10-17(27-26-12)25-19-23-11-15(21)16(24-19)7-6-13-4-2-3-5-14(13)20(8-9-20)18(22)28/h2-5,10-11H,6-9H2,1H3,(H2,22,28)(H2,23,24,25,26,27)
InChIKeyWQAZWPJKTOEOQF-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.21
Rot. Bonds7

About 1-[2-[2-[5-chloro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide

1-[2-[2-[5-chloro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 73296875) has the molecular formula C20H21ClN6O and a molecular weight of 396.88 g/mol. Its IUPAC name is 1-[2-[2-[5-chloro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[5-chloro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
PubChem CID73296875
Molecular FormulaC20H21ClN6O
Molecular Weight396.88 g/mol
Exact Mass396.15
IUPAC Name1-[2-[2-[5-chloro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
SMILESCc1cc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)n[nH]1
InChIInChI=1S/C20H21ClN6O/c1-12-10-17(27-26-12)25-19-23-11-15(21)16(24-19)7-6-13-4-2-3-5-14(13)20(8-9-20)18(22)28/h2-5,10-11H,6-9H2,1H3,(H2,22,28)(H2,23,24,25,26,27)
InChIKeyWQAZWPJKTOEOQF-UHFFFAOYSA-N
XLogP3.21
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[5-chloro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-[2-[5-chloro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (CID 73296875) is 1-[2-[2-[5-chloro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-[2-[5-chloro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-[2-[5-chloro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is Cc1cc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)n[nH]1.
What is the InChIKey of 1-[2-[2-[5-chloro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is WQAZWPJKTOEOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O/c1-12-10-17(27-26-12)25-19-23-11-15(21)16(24-19)7-6-13-4-2-3-5-14(13)20(8-9-20)18(22)28/h2-5,10-11H,6-9H2,1H3,(H2,22,28)(H2,23,24,25,26,27).
What are the key properties of 1-[2-[2-[5-chloro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
1-[2-[2-[5-chloro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[5-chloro-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 73296875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).