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

C22H29N9 — CID 70030458

IUPAC4-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
SMILESCc1c(C=CCN2CCN(c3cccnc3)CC2)cnn1-c1cc(N(C)C)nc(N)n1
InChIInChI=1S/C22H29N9/c1-17-18(15-25-31(17)21-14-20(28(2)3)26-22(23)27-21)6-5-9-29-10-12-30(13-11-29)19-7-4-8-24-16-19/h4-8,14-16H,9-13H2,1-3H3,(H2,23,26,27)
InChIKeyKEMPSVGACYQDQP-UHFFFAOYSA-N
MW419.54 g/mol
LogP1.85
Rot. Bonds6

About 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

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 (PubChem CID 70030458) has the molecular formula C22H29N9 and a molecular weight of 419.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID70030458
Molecular FormulaC22H29N9
Molecular Weight419.54 g/mol
Exact Mass419.25
IUPAC Name4-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
SMILESCc1c(C=CCN2CCN(c3cccnc3)CC2)cnn1-c1cc(N(C)C)nc(N)n1
InChIInChI=1S/C22H29N9/c1-17-18(15-25-31(17)21-14-20(28(2)3)26-22(23)27-21)6-5-9-29-10-12-30(13-11-29)19-7-4-8-24-16-19/h4-8,14-16H,9-13H2,1-3H3,(H2,23,26,27)
InChIKeyKEMPSVGACYQDQP-UHFFFAOYSA-N
XLogP1.85
TPSA92.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrazine;hydrochloride
CID 70027768
(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
(3R,4R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol;hydrochloride
CID 70011521
[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
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
(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-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-pyridin-3-ylpiperazine
CID 70758434
6-[4-[(E)-3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-1,3,5-triazine-2,4-diamine
CID 18545440
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C=CCN2CCN(c3cccnc3)CC2)cnn1-c1cc(N(C)C)nc(N)n1.
What is the InChIKey of 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?
The InChIKey is KEMPSVGACYQDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N9/c1-17-18(15-25-31(17)21-14-20(28(2)3)26-22(23)27-21)6-5-9-29-10-12-30(13-11-29)19-7-4-8-24-16-19/h4-8,14-16H,9-13H2,1-3H3,(H2,23,26,27).
What are the key properties of 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?
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 has a molecular weight of 419.54 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70030458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).