N-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide

C22H29BrN6O — CID 25171615

IUPACN-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)N(CCN)Cc4cccc(Br)c4)CC3)c21
InChIInChI=1S/C22H29BrN6O/c1-16-5-6-19-20(16)21(26-15-25-19)27-9-11-28(12-10-27)22(30)29(8-7-24)14-17-3-2-4-18(23)13-17/h2-4,13,15-16H,5-12,14,24H2,1H3/t16-/m1/s1
InChIKeyUTNCAKPEEMDWFD-MRXNPFEDSA-N
MW473.42 g/mol
LogP2.99
Rot. Bonds5

About N-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide

N-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 25171615) has the molecular formula C22H29BrN6O and a molecular weight of 473.42 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID25171615
Molecular FormulaC22H29BrN6O
Molecular Weight473.42 g/mol
Exact Mass472.16
IUPAC NameN-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)N(CCN)Cc4cccc(Br)c4)CC3)c21
InChIInChI=1S/C22H29BrN6O/c1-16-5-6-19-20(16)21(26-15-25-19)27-9-11-28(12-10-27)22(30)29(8-7-24)14-17-3-2-4-18(23)13-17/h2-4,13,15-16H,5-12,14,24H2,1H3/t16-/m1/s1
InChIKeyUTNCAKPEEMDWFD-MRXNPFEDSA-N
XLogP2.99
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide with MolForge

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Related Compounds

N-(2-aminoethyl)-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
CID 67133960
N-(2-aminoethyl)-N-[(2,4-dichlorophenyl)methyl]-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 67134898
N-(2-aminoethyl)-N-(4-chlorophenyl)-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 25171405
(2R)-4-amino-2-(4-bromophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 67339540
(2R)-2-amino-3-(4-tert-butylphenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 24784609
(5R)-5-methyl-4-(4-methylpiperazin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 58458309
(2R)-2-amino-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one
CID 24784354
2-(4-bromophenyl)-3-(4-hydroxypiperidin-1-yl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 70308856
(2R)-2-(3,4-difluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 67339288
4-amino-2-(4-fluorophenyl)-4-methyl-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one
CID 24782570
(2S)-2-(2,4-dichlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 67339358
(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
CID 24786151

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 25171615) is N-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide is C[C@@H]1CCc2ncnc(N3CCN(C(=O)N(CCN)Cc4cccc(Br)c4)CC3)c21.
What is the InChIKey of N-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is UTNCAKPEEMDWFD-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29BrN6O/c1-16-5-6-19-20(16)21(26-15-25-19)27-9-11-28(12-10-27)22(30)29(8-7-24)14-17-3-2-4-18(23)13-17/h2-4,13,15-16H,5-12,14,24H2,1H3/t16-/m1/s1.
What are the key properties of N-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide?
N-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 473.42 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 25171615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).