N-[2-[[6-[4-(3-methylpentyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

C27H37N7O2 — CID 68564749

IUPACN-[2-[[6-[4-(3-methylpentyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCCC(C)CCN1CCN(C(=O)c2cc3c(NCCNC(C)=O)nc(-c4ccccc4)nc3[nH]2)CC1
InChIInChI=1S/C27H37N7O2/c1-4-19(2)10-13-33-14-16-34(17-15-33)27(36)23-18-22-25(29-12-11-28-20(3)35)31-24(32-26(22)30-23)21-8-6-5-7-9-21/h5-9,18-19H,4,10-17H2,1-3H3,(H,28,35)(H2,29,30,31,32)
InChIKeyFWMSEOURWDGUFH-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.37
Rot. Bonds10

About N-[2-[[6-[4-(3-methylpentyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[6-[4-(3-methylpentyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 68564749) has the molecular formula C27H37N7O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-[2-[[6-[4-(3-methylpentyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[6-[4-(3-methylpentyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID68564749
Molecular FormulaC27H37N7O2
Molecular Weight491.64 g/mol
Exact Mass491.30
IUPAC NameN-[2-[[6-[4-(3-methylpentyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCCC(C)CCN1CCN(C(=O)c2cc3c(NCCNC(C)=O)nc(-c4ccccc4)nc3[nH]2)CC1
InChIInChI=1S/C27H37N7O2/c1-4-19(2)10-13-33-14-16-34(17-15-33)27(36)23-18-22-25(29-12-11-28-20(3)35)31-24(32-26(22)30-23)21-8-6-5-7-9-21/h5-9,18-19H,4,10-17H2,1-3H3,(H,28,35)(H2,29,30,31,32)
InChIKeyFWMSEOURWDGUFH-UHFFFAOYSA-N
XLogP3.37
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[6-[4-[3-(4-methoxyphenyl)propyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 10289705
N-[2-[[6-(4-hydroxy-4-propan-2-ylpiperidine-1-carbonyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 10151783
N-[2-[[6-[4-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 68566617
N-[4-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]benzamide
CID 142667946
N-[2-[[6-[4-[1-(3-methylphenyl)propyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 68705022
N-[2-[[6-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128439
N-[2-[[6-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128293
N-[2-[[2-phenyl-6-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128538
4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 68569057
N-[2-[[6-[4-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128301
N-[2-[[6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128330
N-[2-[[6-[4-[3-(2-chlorophenyl)propanoyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
CID 59128400

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[4-(3-methylpentyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[6-[4-(3-methylpentyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 68564749) is N-[2-[[6-[4-(3-methylpentyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[6-[4-(3-methylpentyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[6-[4-(3-methylpentyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is CCC(C)CCN1CCN(C(=O)c2cc3c(NCCNC(C)=O)nc(-c4ccccc4)nc3[nH]2)CC1.
What is the InChIKey of N-[2-[[6-[4-(3-methylpentyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is FWMSEOURWDGUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O2/c1-4-19(2)10-13-33-14-16-34(17-15-33)27(36)23-18-22-25(29-12-11-28-20(3)35)31-24(32-26(22)30-23)21-8-6-5-7-9-21/h5-9,18-19H,4,10-17H2,1-3H3,(H,28,35)(H2,29,30,31,32).
What are the key properties of N-[2-[[6-[4-(3-methylpentyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[6-[4-(3-methylpentyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 491.64 g/mol, XLogP of 3.37, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[4-(3-methylpentyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 68564749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).