[4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]-cyclopropylmethanone

C20H23Cl2N7O — CID 138710500

IUPAC[4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]-cyclopropylmethanone
SMILESCCn1cc(Cl)c2cnc(Nc3cn(C4CCN(C(=O)C5CC5)CC4)nc3Cl)nc21
InChIInChI=1S/C20H23Cl2N7O/c1-2-27-10-15(21)14-9-23-20(25-18(14)27)24-16-11-29(26-17(16)22)13-5-7-28(8-6-13)19(30)12-3-4-12/h9-13H,2-8H2,1H3,(H,23,24,25)
InChIKeyPLPFDDDANNMXLH-UHFFFAOYSA-N
MW448.36 g/mol
LogP4.27
Rot. Bonds5

About [4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]-cyclopropylmethanone

[4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]-cyclopropylmethanone (PubChem CID 138710500) has the molecular formula C20H23Cl2N7O and a molecular weight of 448.36 g/mol. Its IUPAC name is [4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]-cyclopropylmethanone
PubChem CID138710500
Molecular FormulaC20H23Cl2N7O
Molecular Weight448.36 g/mol
Exact Mass447.13
IUPAC Name[4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]-cyclopropylmethanone
SMILESCCn1cc(Cl)c2cnc(Nc3cn(C4CCN(C(=O)C5CC5)CC4)nc3Cl)nc21
InChIInChI=1S/C20H23Cl2N7O/c1-2-27-10-15(21)14-9-23-20(25-18(14)27)24-16-11-29(26-17(16)22)13-5-7-28(8-6-13)19(30)12-3-4-12/h9-13H,2-8H2,1H3,(H,23,24,25)
InChIKeyPLPFDDDANNMXLH-UHFFFAOYSA-N
XLogP4.27
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]-cyclopropylmethanone (CID 138710500) is [4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]-cyclopropylmethanone is CCn1cc(Cl)c2cnc(Nc3cn(C4CCN(C(=O)C5CC5)CC4)nc3Cl)nc21.
What is the InChIKey of [4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]-cyclopropylmethanone?
The InChIKey is PLPFDDDANNMXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N7O/c1-2-27-10-15(21)14-9-23-20(25-18(14)27)24-16-11-29(26-17(16)22)13-5-7-28(8-6-13)19(30)12-3-4-12/h9-13H,2-8H2,1H3,(H,23,24,25).
What are the key properties of [4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]-cyclopropylmethanone?
[4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]-cyclopropylmethanone has a molecular weight of 448.36 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 138710500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).