N-benzyl-2-chloro-5-(difluoromethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine;cyclohex-3-en-1-amine;ethane

C23H30ClF2N5 — CID 170644877

IUPACN-benzyl-2-chloro-5-(difluoromethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine;cyclohex-3-en-1-amine;ethane
SMILESCC.Cc1cn(C(F)F)c2c(NCc3ccccc3)nc(Cl)nc12.NC1CC=CCC1
InChIInChI=1S/C15H13ClF2N4.C6H11N.C2H6/c1-9-8-22(15(17)18)12-11(9)20-14(16)21-13(12)19-7-10-5-3-2-4-6-10;7-6-4-2-1-3-5-6;1-2/h2-6,8,15H,7H2,1H3,(H,19,20,21);1-2,6H,3-5,7H2;1-2H3
InChIKeyLKQRLFIMVVYLGE-UHFFFAOYSA-N
MW449.98 g/mol
LogP6.48
Rot. Bonds4

About N-benzyl-2-chloro-5-(difluoromethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine;cyclohex-3-en-1-amine;ethane

N-benzyl-2-chloro-5-(difluoromethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine;cyclohex-3-en-1-amine;ethane (PubChem CID 170644877) has the molecular formula C23H30ClF2N5 and a molecular weight of 449.98 g/mol. Its IUPAC name is N-benzyl-2-chloro-5-(difluoromethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine;cyclohex-3-en-1-amine;ethane.

Molecular Properties

Compound NameN-benzyl-2-chloro-5-(difluoromethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine;cyclohex-3-en-1-amine;ethane
PubChem CID170644877
Molecular FormulaC23H30ClF2N5
Molecular Weight449.98 g/mol
Exact Mass449.22
IUPAC NameN-benzyl-2-chloro-5-(difluoromethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine;cyclohex-3-en-1-amine;ethane
SMILESCC.Cc1cn(C(F)F)c2c(NCc3ccccc3)nc(Cl)nc12.NC1CC=CCC1
InChIInChI=1S/C15H13ClF2N4.C6H11N.C2H6/c1-9-8-22(15(17)18)12-11(9)20-14(16)21-13(12)19-7-10-5-3-2-4-6-10;7-6-4-2-1-3-5-6;1-2/h2-6,8,15H,7H2,1H3,(H,19,20,21);1-2,6H,3-5,7H2;1-2H3
InChIKeyLKQRLFIMVVYLGE-UHFFFAOYSA-N
XLogP6.48
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.98
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclohexanamine;2,7-dichloro-5-(difluoromethyl)-N-(furan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine
CID 170644081
N-benzyl-3,5-dichloro-2-cyclohex-3-en-1-yl-1-(difluoromethyl)pyrrolo[3,2-b]pyridin-7-amine;ethane
CID 170643963
2-chloro-5-[(cyclohexylamino)-fluoromethyl]-N-(furan-2-ylmethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine
CID 170644513
N-benzyl-2-chloro-7-propan-2-ylpurin-6-amine
CID 82460318
4-N-benzyl-2-chloro-6-(difluoromethyl)pyrimidine-4,5-diamine
CID 99985850
N-benzyl-2-chloro-5-propan-2-ylpyrimidin-4-amine
CID 118141132
5-chloro-N-[(4-phenylphenyl)methyl]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 177241957
N-benzyl-5-chloro-2-cyclohex-3-en-1-yl-3-methylthieno[3,2-b]pyridin-7-amine
CID 170644719
tert-butyl 4-(benzylamino)-2-chloro-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate
CID 118239452
N-benzyl-2-chloro-5-ethylpyrimidin-4-amine
CID 122630775
N-benzyl-2-chloro-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine
CID 89199326
2-N-benzyl-4,6-dimethylpyridine-2,3-diamine
CID 70993735

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-5-(difluoromethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine;cyclohex-3-en-1-amine;ethane?
The IUPAC name of N-benzyl-2-chloro-5-(difluoromethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine;cyclohex-3-en-1-amine;ethane (CID 170644877) is N-benzyl-2-chloro-5-(difluoromethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine;cyclohex-3-en-1-amine;ethane.
What is the SMILES notation for N-benzyl-2-chloro-5-(difluoromethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine;cyclohex-3-en-1-amine;ethane?
The canonical SMILES for N-benzyl-2-chloro-5-(difluoromethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine;cyclohex-3-en-1-amine;ethane is CC.Cc1cn(C(F)F)c2c(NCc3ccccc3)nc(Cl)nc12.NC1CC=CCC1.
What is the InChIKey of N-benzyl-2-chloro-5-(difluoromethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine;cyclohex-3-en-1-amine;ethane?
The InChIKey is LKQRLFIMVVYLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N4.C6H11N.C2H6/c1-9-8-22(15(17)18)12-11(9)20-14(16)21-13(12)19-7-10-5-3-2-4-6-10;7-6-4-2-1-3-5-6;1-2/h2-6,8,15H,7H2,1H3,(H,19,20,21);1-2,6H,3-5,7H2;1-2H3.
What are the key properties of N-benzyl-2-chloro-5-(difluoromethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine;cyclohex-3-en-1-amine;ethane?
N-benzyl-2-chloro-5-(difluoromethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine;cyclohex-3-en-1-amine;ethane has a molecular weight of 449.98 g/mol, XLogP of 6.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-5-(difluoromethyl)-7-methylpyrrolo[3,2-d]pyrimidin-4-amine;cyclohex-3-en-1-amine;ethane is sourced from PubChem (CID 170644877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).