[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone

C26H34N8O — CID 162643397

IUPAC[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1)N1CCCCC1
InChIInChI=1S/C26H34N8O/c35-25(33-12-4-1-5-13-33)22-16-19-17-29-26(31-24(19)34(22)20-6-2-3-7-20)30-23-9-8-21(18-28-23)32-14-10-27-11-15-32/h8-9,16-18,20,27H,1-7,10-15H2,(H,28,29,30,31)
InChIKeyCQDXHMWJWCDKSB-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.72
Rot. Bonds5

About [7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone

[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone (PubChem CID 162643397) has the molecular formula C26H34N8O and a molecular weight of 474.61 g/mol. Its IUPAC name is [7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
PubChem CID162643397
Molecular FormulaC26H34N8O
Molecular Weight474.61 g/mol
Exact Mass474.29
IUPAC Name[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1)N1CCCCC1
InChIInChI=1S/C26H34N8O/c35-25(33-12-4-1-5-13-33)22-16-19-17-29-26(31-24(19)34(22)20-6-2-3-7-20)30-23-9-8-21(18-28-23)32-14-10-27-11-15-32/h8-9,16-18,20,27H,1-7,10-15H2,(H,28,29,30,31)
InChIKeyCQDXHMWJWCDKSB-UHFFFAOYSA-N
XLogP3.72
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone?
The IUPAC name of [7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone (CID 162643397) is [7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone is O=C(c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1)N1CCCCC1.
What is the InChIKey of [7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone?
The InChIKey is CQDXHMWJWCDKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O/c35-25(33-12-4-1-5-13-33)22-16-19-17-29-26(31-24(19)34(22)20-6-2-3-7-20)30-23-9-8-21(18-28-23)32-14-10-27-11-15-32/h8-9,16-18,20,27H,1-7,10-15H2,(H,28,29,30,31).
What are the key properties of [7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone?
[7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone has a molecular weight of 474.61 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 162643397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).