N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide

C26H31ClN6O2 — CID 134282841

IUPACN-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide
SMILESCN1CCC(CC(=O)N[C@H]2CC[C@@H](Nc3ncnc4[nH]cc(C(=O)c5ccccc5Cl)c34)C2)CC1
InChIInChI=1S/C26H31ClN6O2/c1-33-10-8-16(9-11-33)12-22(34)31-17-6-7-18(13-17)32-26-23-20(14-28-25(23)29-15-30-26)24(35)19-4-2-3-5-21(19)27/h2-5,14-18H,6-13H2,1H3,(H,31,34)(H2,28,29,30,32)/t17-,18+/m0/s1
InChIKeyLPYHWFJWTIUCLC-ZWKOTPCHSA-N
MW495.03 g/mol
LogP4.02
Rot. Bonds7

About N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide

N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide (PubChem CID 134282841) has the molecular formula C26H31ClN6O2 and a molecular weight of 495.03 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide
PubChem CID134282841
Molecular FormulaC26H31ClN6O2
Molecular Weight495.03 g/mol
Exact Mass494.22
IUPAC NameN-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide
SMILESCN1CCC(CC(=O)N[C@H]2CC[C@@H](Nc3ncnc4[nH]cc(C(=O)c5ccccc5Cl)c34)C2)CC1
InChIInChI=1S/C26H31ClN6O2/c1-33-10-8-16(9-11-33)12-22(34)31-17-6-7-18(13-17)32-26-23-20(14-28-25(23)29-15-30-26)24(35)19-4-2-3-5-21(19)27/h2-5,14-18H,6-13H2,1H3,(H,31,34)(H2,28,29,30,32)/t17-,18+/m0/s1
InChIKeyLPYHWFJWTIUCLC-ZWKOTPCHSA-N
XLogP4.02
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.03
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide?
The IUPAC name of N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide (CID 134282841) is N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide.
What is the SMILES notation for N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide?
The canonical SMILES for N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide is CN1CCC(CC(=O)N[C@H]2CC[C@@H](Nc3ncnc4[nH]cc(C(=O)c5ccccc5Cl)c34)C2)CC1.
What is the InChIKey of N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide?
The InChIKey is LPYHWFJWTIUCLC-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H31ClN6O2/c1-33-10-8-16(9-11-33)12-22(34)31-17-6-7-18(13-17)32-26-23-20(14-28-25(23)29-15-30-26)24(35)19-4-2-3-5-21(19)27/h2-5,14-18H,6-13H2,1H3,(H,31,34)(H2,28,29,30,32)/t17-,18+/m0/s1.
What are the key properties of N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide?
N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide has a molecular weight of 495.03 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide is sourced from PubChem (CID 134282841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).