cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclobutane-1-carboxamide

C13H16ClN7O — CID 67127525

IUPACcis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclobutane-1-carboxamide
SMILESCn1cc(Nc2ncc(Cl)c(N[C@@H]3CC[C@@H]3C(N)=O)n2)cn1
InChIInChI=1S/C13H16ClN7O/c1-21-6-7(4-17-21)18-13-16-5-9(14)12(20-13)19-10-3-2-8(10)11(15)22/h4-6,8,10H,2-3H2,1H3,(H2,15,22)(H2,16,18,19,20)/t8-,10+/m0/s1
InChIKeyPLJWNSJCDIUAGM-WCBMZHEXSA-N
MW321.77 g/mol
LogP1.28
Rot. Bonds5

About cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclobutane-1-carboxamide

cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclobutane-1-carboxamide (PubChem CID 67127525) has the molecular formula C13H16ClN7O and a molecular weight of 321.77 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclobutane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclobutane-1-carboxamide
PubChem CID67127525
Molecular FormulaC13H16ClN7O
Molecular Weight321.77 g/mol
Exact Mass321.11
IUPAC Namecis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclobutane-1-carboxamide
SMILESCn1cc(Nc2ncc(Cl)c(N[C@@H]3CC[C@@H]3C(N)=O)n2)cn1
InChIInChI=1S/C13H16ClN7O/c1-21-6-7(4-17-21)18-13-16-5-9(14)12(20-13)19-10-3-2-8(10)11(15)22/h4-6,8,10H,2-3H2,1H3,(H2,15,22)(H2,16,18,19,20)/t8-,10+/m0/s1
InChIKeyPLJWNSJCDIUAGM-WCBMZHEXSA-N
XLogP1.28
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclobutane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclobutane-1-carboxamide (CID 67127525) is cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclobutane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclobutane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclobutane-1-carboxamide is Cn1cc(Nc2ncc(Cl)c(N[C@@H]3CC[C@@H]3C(N)=O)n2)cn1.
What is the InChIKey of cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclobutane-1-carboxamide?
The InChIKey is PLJWNSJCDIUAGM-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H16ClN7O/c1-21-6-7(4-17-21)18-13-16-5-9(14)12(20-13)19-10-3-2-8(10)11(15)22/h4-6,8,10H,2-3H2,1H3,(H2,15,22)(H2,16,18,19,20)/t8-,10+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclobutane-1-carboxamide?
cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclobutane-1-carboxamide has a molecular weight of 321.77 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclobutane-1-carboxamide is sourced from PubChem (CID 67127525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).