1-[2-[2-(3-chloro-2-pyridinyl)propan-2-ylamino]pyrimidin-5-yl]pyrazole-4-carbonitrile

C16H14ClN7 — CID 67451931

IUPAC1-[2-[2-(3-chloro-2-pyridinyl)propan-2-ylamino]pyrimidin-5-yl]pyrazole-4-carbonitrile
SMILESCC(C)(Nc1ncc(-n2cc(C#N)cn2)cn1)c1ncccc1Cl
InChIInChI=1S/C16H14ClN7/c1-16(2,14-13(17)4-3-5-19-14)23-15-20-8-12(9-21-15)24-10-11(6-18)7-22-24/h3-5,7-10H,1-2H3,(H,20,21,23)
InChIKeyMDNVZALGEFGGFH-UHFFFAOYSA-N
MW339.79 g/mol
LogP2.93
Rot. Bonds4

About 1-[2-[2-(3-chloro-2-pyridinyl)propan-2-ylamino]pyrimidin-5-yl]pyrazole-4-carbonitrile

1-[2-[2-(3-chloro-2-pyridinyl)propan-2-ylamino]pyrimidin-5-yl]pyrazole-4-carbonitrile (PubChem CID 67451931) has the molecular formula C16H14ClN7 and a molecular weight of 339.79 g/mol. Its IUPAC name is 1-[2-[2-(3-chloro-2-pyridinyl)propan-2-ylamino]pyrimidin-5-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[2-(3-chloro-2-pyridinyl)propan-2-ylamino]pyrimidin-5-yl]pyrazole-4-carbonitrile
PubChem CID67451931
Molecular FormulaC16H14ClN7
Molecular Weight339.79 g/mol
Exact Mass339.10
IUPAC Name1-[2-[2-(3-chloro-2-pyridinyl)propan-2-ylamino]pyrimidin-5-yl]pyrazole-4-carbonitrile
SMILESCC(C)(Nc1ncc(-n2cc(C#N)cn2)cn1)c1ncccc1Cl
InChIInChI=1S/C16H14ClN7/c1-16(2,14-13(17)4-3-5-19-14)23-15-20-8-12(9-21-15)24-10-11(6-18)7-22-24/h3-5,7-10H,1-2H3,(H,20,21,23)
InChIKeyMDNVZALGEFGGFH-UHFFFAOYSA-N
XLogP2.93
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-chloro-2-pyridinyl)propan-2-ylamino]pyrimidin-5-yl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[2-[2-(3-chloro-2-pyridinyl)propan-2-ylamino]pyrimidin-5-yl]pyrazole-4-carbonitrile (CID 67451931) is 1-[2-[2-(3-chloro-2-pyridinyl)propan-2-ylamino]pyrimidin-5-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[2-[2-(3-chloro-2-pyridinyl)propan-2-ylamino]pyrimidin-5-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[2-[2-(3-chloro-2-pyridinyl)propan-2-ylamino]pyrimidin-5-yl]pyrazole-4-carbonitrile is CC(C)(Nc1ncc(-n2cc(C#N)cn2)cn1)c1ncccc1Cl.
What is the InChIKey of 1-[2-[2-(3-chloro-2-pyridinyl)propan-2-ylamino]pyrimidin-5-yl]pyrazole-4-carbonitrile?
The InChIKey is MDNVZALGEFGGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN7/c1-16(2,14-13(17)4-3-5-19-14)23-15-20-8-12(9-21-15)24-10-11(6-18)7-22-24/h3-5,7-10H,1-2H3,(H,20,21,23).
What are the key properties of 1-[2-[2-(3-chloro-2-pyridinyl)propan-2-ylamino]pyrimidin-5-yl]pyrazole-4-carbonitrile?
1-[2-[2-(3-chloro-2-pyridinyl)propan-2-ylamino]pyrimidin-5-yl]pyrazole-4-carbonitrile has a molecular weight of 339.79 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-chloro-2-pyridinyl)propan-2-ylamino]pyrimidin-5-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 67451931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).