[8-[4-[(2,4-dichlorophenyl)methyl-methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone

C25H32Cl2N6O — CID 127046787

IUPAC[8-[4-[(2,4-dichlorophenyl)methyl-methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone
SMILESCN(Cc1ccc(Cl)cc1Cl)c1ccnc(N2CCC3(CCN(C(=O)C4CCCN4)C3)CC2)n1
InChIInChI=1S/C25H32Cl2N6O/c1-31(16-18-4-5-19(26)15-20(18)27)22-6-11-29-24(30-22)32-12-7-25(8-13-32)9-14-33(17-25)23(34)21-3-2-10-28-21/h4-6,11,15,21,28H,2-3,7-10,12-14,16-17H2,1H3
InChIKeyXJDIUCAMHVODIH-UHFFFAOYSA-N
MW503.48 g/mol
LogP3.99
Rot. Bonds5

About [8-[4-[(2,4-dichlorophenyl)methyl-methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone

[8-[4-[(2,4-dichlorophenyl)methyl-methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone (PubChem CID 127046787) has the molecular formula C25H32Cl2N6O and a molecular weight of 503.48 g/mol. Its IUPAC name is [8-[4-[(2,4-dichlorophenyl)methyl-methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name[8-[4-[(2,4-dichlorophenyl)methyl-methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone
PubChem CID127046787
Molecular FormulaC25H32Cl2N6O
Molecular Weight503.48 g/mol
Exact Mass502.20
IUPAC Name[8-[4-[(2,4-dichlorophenyl)methyl-methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone
SMILESCN(Cc1ccc(Cl)cc1Cl)c1ccnc(N2CCC3(CCN(C(=O)C4CCCN4)C3)CC2)n1
InChIInChI=1S/C25H32Cl2N6O/c1-31(16-18-4-5-19(26)15-20(18)27)22-6-11-29-24(30-22)32-12-7-25(8-13-32)9-14-33(17-25)23(34)21-3-2-10-28-21/h4-6,11,15,21,28H,2-3,7-10,12-14,16-17H2,1H3
InChIKeyXJDIUCAMHVODIH-UHFFFAOYSA-N
XLogP3.99
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-[2-(pyrrolidin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-amine
CID 127047356
4-Amino-N-(2,4-dichlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45142021
N-(2,4-dichlorobenzyl)-4-(pyrimidin-2-ylamino)piperidine-1-carboxamide
CID 46225084
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 1452520
N-[2-(4-chlorophenyl)ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3223370
(R)-(4-(4-(2,4-dichlorobenzylamino)pyrimidin-2-yl)piperazin-1-yl)(piperidin-2-yl)methanone
CID 11525206
N-[(4-chlorophenyl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperidineacetamide
CID 16116173
1-{3-[(1S)-amino-3-methylbutyl]-2-pyridinyl}-4-[3-(2,4-dichlorophenyl)-propionyl]piperazine
CID 24740310
1-{3-[(1R)-amino-3-methylbutyl]-2-pyridinyl}-4-[3-(2,4-dichlorophenyl)-propionyl]piperazine
CID 24740311
2-amino-N-[(1R)-1-[2-[4-[3-(2,4-dichlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-3-pyridinyl]-3-methylbutyl]acetamide
CID 24740312
1-{3-[(1R)-1-amino-3-methylbutyl]-2-pyridinyl}-4-[2-methyl-3-(2,4-dichlorophenyl)propionyl]piperazine
CID 24741961
2-amino-N-[(1S)-1-[2-[4-[3-(2,4-dichlorophenyl)-2-methylpropanoyl]piperazin-1-yl]-3-pyridinyl]-3-methylbutyl]acetamide
CID 24741964

Frequently Asked Questions

What is the IUPAC name of [8-[4-[(2,4-dichlorophenyl)methyl-methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone?
The IUPAC name of [8-[4-[(2,4-dichlorophenyl)methyl-methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone (CID 127046787) is [8-[4-[(2,4-dichlorophenyl)methyl-methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone.
What is the SMILES notation for [8-[4-[(2,4-dichlorophenyl)methyl-methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone?
The canonical SMILES for [8-[4-[(2,4-dichlorophenyl)methyl-methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone is CN(Cc1ccc(Cl)cc1Cl)c1ccnc(N2CCC3(CCN(C(=O)C4CCCN4)C3)CC2)n1.
What is the InChIKey of [8-[4-[(2,4-dichlorophenyl)methyl-methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone?
The InChIKey is XJDIUCAMHVODIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N6O/c1-31(16-18-4-5-19(26)15-20(18)27)22-6-11-29-24(30-22)32-12-7-25(8-13-32)9-14-33(17-25)23(34)21-3-2-10-28-21/h4-6,11,15,21,28H,2-3,7-10,12-14,16-17H2,1H3.
What are the key properties of [8-[4-[(2,4-dichlorophenyl)methyl-methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone?
[8-[4-[(2,4-dichlorophenyl)methyl-methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone has a molecular weight of 503.48 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[4-[(2,4-dichlorophenyl)methyl-methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 127046787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).