4-N-cyclopropyl-2-N-[2-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C22H27F3N6 — CID 156831473

IUPAC4-N-cyclopropyl-2-N-[2-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cnc(Nc2ccc3c(c2)CCN(CC2CCCN2)C3)nc1NC1CC1
InChIInChI=1S/C22H27F3N6/c23-22(24,25)19-11-27-21(30-20(19)28-16-5-6-16)29-17-4-3-15-12-31(9-7-14(15)10-17)13-18-2-1-8-26-18/h3-4,10-11,16,18,26H,1-2,5-9,12-13H2,(H2,27,28,29,30)
InChIKeyZZXSDHKZNISSKQ-UHFFFAOYSA-N
MW432.49 g/mol
LogP3.92
Rot. Bonds6

About 4-N-cyclopropyl-2-N-[2-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-cyclopropyl-2-N-[2-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 156831473) has the molecular formula C22H27F3N6 and a molecular weight of 432.49 g/mol. Its IUPAC name is 4-N-cyclopropyl-2-N-[2-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-2-N-[2-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID156831473
Molecular FormulaC22H27F3N6
Molecular Weight432.49 g/mol
Exact Mass432.22
IUPAC Name4-N-cyclopropyl-2-N-[2-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cnc(Nc2ccc3c(c2)CCN(CC2CCCN2)C3)nc1NC1CC1
InChIInChI=1S/C22H27F3N6/c23-22(24,25)19-11-27-21(30-20(19)28-16-5-6-16)29-17-4-3-15-12-31(9-7-14(15)10-17)13-18-2-1-8-26-18/h3-4,10-11,16,18,26H,1-2,5-9,12-13H2,(H2,27,28,29,30)
InChIKeyZZXSDHKZNISSKQ-UHFFFAOYSA-N
XLogP3.92
TPSA65.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-N-cyclopropyl-2-N-[2-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 156831516
4-N-cyclopropyl-2-N-(2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 156831501
3-hydroxy-3-methyl-1-[6-[[4-[[(3R)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-one
CID 169102763
3-hydroxy-3-methyl-1-[6-[[4-(piperidin-4-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-one
CID 169102747
2-N-[2-[(Z)-4-amino-2-methyliminobut-3-enyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 156831585
(2R)-1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropan-1-one
CID 169102758
tert-butyl N-[3-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate
CID 156831470
4-N-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-N-(3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine
CID 58217537
2-chloro-N-cyclopropyl-5-(trifluoromethyl)pyrimidin-4-amine;4-N-cyclopropyl-2-N-[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118905687
4-N-naphthalen-2-yl-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 175858875
2-[[2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830346
3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 104870238

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-2-N-[2-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclopropyl-2-N-[2-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 156831473) is 4-N-cyclopropyl-2-N-[2-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclopropyl-2-N-[2-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclopropyl-2-N-[2-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is FC(F)(F)c1cnc(Nc2ccc3c(c2)CCN(CC2CCCN2)C3)nc1NC1CC1.
What is the InChIKey of 4-N-cyclopropyl-2-N-[2-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is ZZXSDHKZNISSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6/c23-22(24,25)19-11-27-21(30-20(19)28-16-5-6-16)29-17-4-3-15-12-31(9-7-14(15)10-17)13-18-2-1-8-26-18/h3-4,10-11,16,18,26H,1-2,5-9,12-13H2,(H2,27,28,29,30).
What are the key properties of 4-N-cyclopropyl-2-N-[2-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-cyclopropyl-2-N-[2-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 432.49 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-2-N-[2-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 156831473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).