N-[2-[3-(3,5-dimethylpiperazine-1-carbonyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide

C23H29N7O2 — CID 91541198

IUPACN-[2-[3-(3,5-dimethylpiperazine-1-carbonyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
SMILESCC(=O)NCCN(c1cccc(C(=O)N2CC(C)NC(C)C2)c1)c1ncnc2[nH]ccc12
InChIInChI=1S/C23H29N7O2/c1-15-12-29(13-16(2)28-15)23(32)18-5-4-6-19(11-18)30(10-9-24-17(3)31)22-20-7-8-25-21(20)26-14-27-22/h4-8,11,14-16,28H,9-10,12-13H2,1-3H3,(H,24,31)(H,25,26,27)
InChIKeyDVFBCWCQEPJFMQ-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.05
Rot. Bonds6

About N-[2-[3-(3,5-dimethylpiperazine-1-carbonyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide

N-[2-[3-(3,5-dimethylpiperazine-1-carbonyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide (PubChem CID 91541198) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[2-[3-(3,5-dimethylpiperazine-1-carbonyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-(3,5-dimethylpiperazine-1-carbonyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
PubChem CID91541198
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC NameN-[2-[3-(3,5-dimethylpiperazine-1-carbonyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
SMILESCC(=O)NCCN(c1cccc(C(=O)N2CC(C)NC(C)C2)c1)c1ncnc2[nH]ccc12
InChIInChI=1S/C23H29N7O2/c1-15-12-29(13-16(2)28-15)23(32)18-5-4-6-19(11-18)30(10-9-24-17(3)31)22-20-7-8-25-21(20)26-14-27-22/h4-8,11,14-16,28H,9-10,12-13H2,1-3H3,(H,24,31)(H,25,26,27)
InChIKeyDVFBCWCQEPJFMQ-UHFFFAOYSA-N
XLogP2.05
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3,5-dimethylpiperazine-1-carbonyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?
The IUPAC name of N-[2-[3-(3,5-dimethylpiperazine-1-carbonyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide (CID 91541198) is N-[2-[3-(3,5-dimethylpiperazine-1-carbonyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-(3,5-dimethylpiperazine-1-carbonyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?
The canonical SMILES for N-[2-[3-(3,5-dimethylpiperazine-1-carbonyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide is CC(=O)NCCN(c1cccc(C(=O)N2CC(C)NC(C)C2)c1)c1ncnc2[nH]ccc12.
What is the InChIKey of N-[2-[3-(3,5-dimethylpiperazine-1-carbonyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?
The InChIKey is DVFBCWCQEPJFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-15-12-29(13-16(2)28-15)23(32)18-5-4-6-19(11-18)30(10-9-24-17(3)31)22-20-7-8-25-21(20)26-14-27-22/h4-8,11,14-16,28H,9-10,12-13H2,1-3H3,(H,24,31)(H,25,26,27).
What are the key properties of N-[2-[3-(3,5-dimethylpiperazine-1-carbonyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?
N-[2-[3-(3,5-dimethylpiperazine-1-carbonyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide has a molecular weight of 435.53 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3,5-dimethylpiperazine-1-carbonyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide is sourced from PubChem (CID 91541198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).