N,N-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid

C21H30F3N7O2 — CID 118744634

IUPACN,N-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)c1nc(N2CCCC2)nc2c1CCN(Cc1nccn1C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N7.C2HF3O2/c1-23(2)18-15-6-11-25(14-17-20-8-13-24(17)3)12-7-16(15)21-19(22-18)26-9-4-5-10-26;3-2(4,5)1(6)7/h8,13H,4-7,9-12,14H2,1-3H3;(H,6,7)
InChIKeyNTSFJWWVOLBALI-UHFFFAOYSA-N
MW469.51 g/mol
LogP2.11
Rot. Bonds4

About N,N-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid

N,N-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 118744634) has the molecular formula C21H30F3N7O2 and a molecular weight of 469.51 g/mol. Its IUPAC name is N,N-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID118744634
Molecular FormulaC21H30F3N7O2
Molecular Weight469.51 g/mol
Exact Mass469.24
IUPAC NameN,N-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)c1nc(N2CCCC2)nc2c1CCN(Cc1nccn1C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N7.C2HF3O2/c1-23(2)18-15-6-11-25(14-17-20-8-13-24(17)3)12-7-16(15)21-19(22-18)26-9-4-5-10-26;3-2(4,5)1(6)7/h8,13H,4-7,9-12,14H2,1-3H3;(H,6,7)
InChIKeyNTSFJWWVOLBALI-UHFFFAOYSA-N
XLogP2.11
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid (CID 118744634) is N,N-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid is CN(C)c1nc(N2CCCC2)nc2c1CCN(Cc1nccn1C)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NTSFJWWVOLBALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7.C2HF3O2/c1-23(2)18-15-6-11-25(14-17-20-8-13-24(17)3)12-7-16(15)21-19(22-18)26-9-4-5-10-26;3-2(4,5)1(6)7/h8,13H,4-7,9-12,14H2,1-3H3;(H,6,7).
What are the key properties of N,N-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
N,N-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 469.51 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).