2-[4-[(5-chloro-4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile

C17H18ClN7 — CID 140943572

IUPAC2-[4-[(5-chloro-4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCc1nn(C(C)(C)C#N)cc1Nc1nc(C2CC2)c2c(Cl)c[nH]c2n1
InChIInChI=1S/C17H18ClN7/c1-9-12(7-25(24-9)17(2,3)8-19)21-16-22-14(10-4-5-10)13-11(18)6-20-15(13)23-16/h6-7,10H,4-5H2,1-3H3,(H2,20,21,22,23)
InChIKeyZPDDCJPRJJPXMF-UHFFFAOYSA-N
MW355.83 g/mol
LogP4.00
Rot. Bonds4

About 2-[4-[(5-chloro-4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile

2-[4-[(5-chloro-4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (PubChem CID 140943572) has the molecular formula C17H18ClN7 and a molecular weight of 355.83 g/mol. Its IUPAC name is 2-[4-[(5-chloro-4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[(5-chloro-4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
PubChem CID140943572
Molecular FormulaC17H18ClN7
Molecular Weight355.83 g/mol
Exact Mass355.13
IUPAC Name2-[4-[(5-chloro-4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCc1nn(C(C)(C)C#N)cc1Nc1nc(C2CC2)c2c(Cl)c[nH]c2n1
InChIInChI=1S/C17H18ClN7/c1-9-12(7-25(24-9)17(2,3)8-19)21-16-22-14(10-4-5-10)13-11(18)6-20-15(13)23-16/h6-7,10H,4-5H2,1-3H3,(H2,20,21,22,23)
InChIKeyZPDDCJPRJJPXMF-UHFFFAOYSA-N
XLogP4.00
TPSA95.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[(5-chloro-4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (CID 140943572) is 2-[4-[(5-chloro-4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[(5-chloro-4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[(5-chloro-4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is Cc1nn(C(C)(C)C#N)cc1Nc1nc(C2CC2)c2c(Cl)c[nH]c2n1.
What is the InChIKey of 2-[4-[(5-chloro-4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The InChIKey is ZPDDCJPRJJPXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN7/c1-9-12(7-25(24-9)17(2,3)8-19)21-16-22-14(10-4-5-10)13-11(18)6-20-15(13)23-16/h6-7,10H,4-5H2,1-3H3,(H2,20,21,22,23).
What are the key properties of 2-[4-[(5-chloro-4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
2-[4-[(5-chloro-4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile has a molecular weight of 355.83 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 140943572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).