N-[2-[[6-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

C23H29N7O2 — CID 59128439

IUPACN-[2-[[6-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3C[C@@H](C)N[C@@H](C)C3)cc12
InChIInChI=1S/C23H29N7O2/c1-14-12-30(13-15(2)26-14)23(32)19-11-18-21(25-10-9-24-16(3)31)28-20(29-22(18)27-19)17-7-5-4-6-8-17/h4-8,11,14-15,26H,9-10,12-13H2,1-3H3,(H,24,31)(H2,25,27,28,29)/t14-,15+
InChIKeyAXCMKPWDNCSLMW-GASCZTMLSA-N
MW435.53 g/mol
LogP2.00
Rot. Bonds6

About N-[2-[[6-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[6-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 59128439) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[2-[[6-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[6-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID59128439
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC NameN-[2-[[6-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3C[C@@H](C)N[C@@H](C)C3)cc12
InChIInChI=1S/C23H29N7O2/c1-14-12-30(13-15(2)26-14)23(32)19-11-18-21(25-10-9-24-16(3)31)28-20(29-22(18)27-19)17-7-5-4-6-8-17/h4-8,11,14-15,26H,9-10,12-13H2,1-3H3,(H,24,31)(H2,25,27,28,29)/t14-,15+
InChIKeyAXCMKPWDNCSLMW-GASCZTMLSA-N
XLogP2.00
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of 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) is N-[2-[[6-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[6-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[6-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3C[C@@H](C)N[C@@H](C)C3)cc12.
What is the InChIKey of N-[2-[[6-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is AXCMKPWDNCSLMW-GASCZTMLSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-14-12-30(13-15(2)26-14)23(32)19-11-18-21(25-10-9-24-16(3)31)28-20(29-22(18)27-19)17-7-5-4-6-8-17/h4-8,11,14-15,26H,9-10,12-13H2,1-3H3,(H,24,31)(H2,25,27,28,29)/t14-,15+.
What are the key properties of N-[2-[[6-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[6-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 435.53 g/mol, XLogP of 2.00, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 59128439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).