5-chloro-N-[2-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

C22H29ClN6O — CID 51964590

IUPAC5-chloro-N-[2-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCN1CCN(CCNC(=O)c2nc(N3CCCC3)ncc2Cl)[C@H](c2ccccc2)C1
InChIInChI=1S/C22H29ClN6O/c1-27-13-14-28(19(16-27)17-7-3-2-4-8-17)12-9-24-21(30)20-18(23)15-25-22(26-20)29-10-5-6-11-29/h2-4,7-8,15,19H,5-6,9-14,16H2,1H3,(H,24,30)/t19-/m0/s1
InChIKeyOMHIJDOIOJFVEZ-IBGZPJMESA-N
MW428.97 g/mol
LogP2.45
Rot. Bonds6

About 5-chloro-N-[2-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

5-chloro-N-[2-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (PubChem CID 51964590) has the molecular formula C22H29ClN6O and a molecular weight of 428.97 g/mol. Its IUPAC name is 5-chloro-N-[2-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
PubChem CID51964590
Molecular FormulaC22H29ClN6O
Molecular Weight428.97 g/mol
Exact Mass428.21
IUPAC Name5-chloro-N-[2-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCN1CCN(CCNC(=O)c2nc(N3CCCC3)ncc2Cl)[C@H](c2ccccc2)C1
InChIInChI=1S/C22H29ClN6O/c1-27-13-14-28(19(16-27)17-7-3-2-4-8-17)12-9-24-21(30)20-18(23)15-25-22(26-20)29-10-5-6-11-29/h2-4,7-8,15,19H,5-6,9-14,16H2,1H3,(H,24,30)/t19-/m0/s1
InChIKeyOMHIJDOIOJFVEZ-IBGZPJMESA-N
XLogP2.45
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.97
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[2-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (CID 51964590) is 5-chloro-N-[2-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[2-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is CN1CCN(CCNC(=O)c2nc(N3CCCC3)ncc2Cl)[C@H](c2ccccc2)C1.
What is the InChIKey of 5-chloro-N-[2-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is OMHIJDOIOJFVEZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29ClN6O/c1-27-13-14-28(19(16-27)17-7-3-2-4-8-17)12-9-24-21(30)20-18(23)15-25-22(26-20)29-10-5-6-11-29/h2-4,7-8,15,19H,5-6,9-14,16H2,1H3,(H,24,30)/t19-/m0/s1.
What are the key properties of 5-chloro-N-[2-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
5-chloro-N-[2-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 428.97 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 51964590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).