N-[2-[[2-[[1-[1-(cyclohexylmethyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-methylamino]ethyl]-N-methylformamide

C22H33N7O — CID 137447493

IUPACN-[2-[[2-[[1-[1-(cyclohexylmethyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-methylamino]ethyl]-N-methylformamide
SMILESCN(C=O)CCN(C)c1ccnc(NC2(c3cn(CC4CCCCC4)cn3)CC2)n1
InChIInChI=1S/C22H33N7O/c1-27(17-30)12-13-28(2)20-8-11-23-21(25-20)26-22(9-10-22)19-15-29(16-24-19)14-18-6-4-3-5-7-18/h8,11,15-18H,3-7,9-10,12-14H2,1-2H3,(H,23,25,26)
InChIKeyCBIHRHKLFGJGLC-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.88
Rot. Bonds10

About N-[2-[[2-[[1-[1-(cyclohexylmethyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-methylamino]ethyl]-N-methylformamide

N-[2-[[2-[[1-[1-(cyclohexylmethyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-methylamino]ethyl]-N-methylformamide (PubChem CID 137447493) has the molecular formula C22H33N7O and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[2-[[2-[[1-[1-(cyclohexylmethyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-methylamino]ethyl]-N-methylformamide.

Molecular Properties

Compound NameN-[2-[[2-[[1-[1-(cyclohexylmethyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-methylamino]ethyl]-N-methylformamide
PubChem CID137447493
Molecular FormulaC22H33N7O
Molecular Weight411.55 g/mol
Exact Mass411.27
IUPAC NameN-[2-[[2-[[1-[1-(cyclohexylmethyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-methylamino]ethyl]-N-methylformamide
SMILESCN(C=O)CCN(C)c1ccnc(NC2(c3cn(CC4CCCCC4)cn3)CC2)n1
InChIInChI=1S/C22H33N7O/c1-27(17-30)12-13-28(2)20-8-11-23-21(25-20)26-22(9-10-22)19-15-29(16-24-19)14-18-6-4-3-5-7-18/h8,11,15-18H,3-7,9-10,12-14H2,1-2H3,(H,23,25,26)
InChIKeyCBIHRHKLFGJGLC-UHFFFAOYSA-N
XLogP2.88
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[1-[1-(cyclohexylmethyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-methylamino]ethyl]-N-methylformamide?
The IUPAC name of N-[2-[[2-[[1-[1-(cyclohexylmethyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-methylamino]ethyl]-N-methylformamide (CID 137447493) is N-[2-[[2-[[1-[1-(cyclohexylmethyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-methylamino]ethyl]-N-methylformamide.
What is the SMILES notation for N-[2-[[2-[[1-[1-(cyclohexylmethyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-methylamino]ethyl]-N-methylformamide?
The canonical SMILES for N-[2-[[2-[[1-[1-(cyclohexylmethyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-methylamino]ethyl]-N-methylformamide is CN(C=O)CCN(C)c1ccnc(NC2(c3cn(CC4CCCCC4)cn3)CC2)n1.
What is the InChIKey of N-[2-[[2-[[1-[1-(cyclohexylmethyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-methylamino]ethyl]-N-methylformamide?
The InChIKey is CBIHRHKLFGJGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O/c1-27(17-30)12-13-28(2)20-8-11-23-21(25-20)26-22(9-10-22)19-15-29(16-24-19)14-18-6-4-3-5-7-18/h8,11,15-18H,3-7,9-10,12-14H2,1-2H3,(H,23,25,26).
What are the key properties of N-[2-[[2-[[1-[1-(cyclohexylmethyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-methylamino]ethyl]-N-methylformamide?
N-[2-[[2-[[1-[1-(cyclohexylmethyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-methylamino]ethyl]-N-methylformamide has a molecular weight of 411.55 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[1-[1-(cyclohexylmethyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-methylamino]ethyl]-N-methylformamide is sourced from PubChem (CID 137447493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).