6-[4-[3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine

C25H32N8 — CID 73450201

IUPAC6-[4-[3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine
SMILESCc1c(C=CCN2CCN3c4ccccc4CCC3C2)cnn1-c1cc(N(C)C)nc(N)n1
InChIInChI=1S/C25H32N8/c1-18-20(16-27-33(18)24-15-23(30(2)3)28-25(26)29-24)8-6-12-31-13-14-32-21(17-31)11-10-19-7-4-5-9-22(19)32/h4-9,15-16,21H,10-14,17H2,1-3H3,(H2,26,28,29)
InChIKeyULTGGYLRKQOGIG-UHFFFAOYSA-N
MW444.59 g/mol
LogP2.77
Rot. Bonds5

About 6-[4-[3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine

6-[4-[3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine (PubChem CID 73450201) has the molecular formula C25H32N8 and a molecular weight of 444.59 g/mol. Its IUPAC name is 6-[4-[3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[4-[3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine
PubChem CID73450201
Molecular FormulaC25H32N8
Molecular Weight444.59 g/mol
Exact Mass444.27
IUPAC Name6-[4-[3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine
SMILESCc1c(C=CCN2CCN3c4ccccc4CCC3C2)cnn1-c1cc(N(C)C)nc(N)n1
InChIInChI=1S/C25H32N8/c1-18-20(16-27-33(18)24-15-23(30(2)3)28-25(26)29-24)8-6-12-31-13-14-32-21(17-31)11-10-19-7-4-5-9-22(19)32/h4-9,15-16,21H,10-14,17H2,1-3H3,(H2,26,28,29)
InChIKeyULTGGYLRKQOGIG-UHFFFAOYSA-N
XLogP2.77
TPSA79.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.59
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[4-[3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

4-N,4-N-dimethyl-6-[5-methyl-4-[3-(4-pyridin-3-ylpiperazin-1-yl)prop-1-enyl]pyrazol-1-yl]pyrimidine-2,4-diamine
CID 70030458
4-[4-[3-(7,9-difluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-6-methylpyrimidin-2-amine
CID 91338343
N-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-N-methylhydroxylamine;hydrochloride
CID 18520405
2-[4-[(E)-3-(9-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-amine;hydrochloride
CID 70010870
(3S,4S)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 59069723
1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;hydrochloride
CID 18520357
[1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-yl]methanol;hydrochloride
CID 18520382
[(2R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride
CID 70010109
(3R,4S)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-(2-hydroxypropan-2-yl)pyrrolidin-3-ol
CID 70012330
(3R,4S)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-(hydroxymethyl)pyrrolidin-3-ol;hydrochloride
CID 70012537
1-[(2S,4R)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-4-hydroxypyrrolidin-2-yl]ethanone;hydrochloride
CID 160814312
(3S,4S)-1-[2-amino-6-[4-[(E)-3-[(2R)-4-(3,5-difluorophenyl)-2-methylpiperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 59069711

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 6-[4-[3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine (CID 73450201) is 6-[4-[3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-[4-[3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 6-[4-[3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine is Cc1c(C=CCN2CCN3c4ccccc4CCC3C2)cnn1-c1cc(N(C)C)nc(N)n1.
What is the InChIKey of 6-[4-[3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine?
The InChIKey is ULTGGYLRKQOGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8/c1-18-20(16-27-33(18)24-15-23(30(2)3)28-25(26)29-24)8-6-12-31-13-14-32-21(17-31)11-10-19-7-4-5-9-22(19)32/h4-9,15-16,21H,10-14,17H2,1-3H3,(H2,26,28,29).
What are the key properties of 6-[4-[3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine?
6-[4-[3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine has a molecular weight of 444.59 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-4-N,4-N-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 73450201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).