4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

C26H30N8O — CID 142395487

IUPAC4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCCn1cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C26H30N8O/c1-4-34-18-21(25(31-34)19-6-5-10-27-17-19)22-9-11-28-26(30-22)29-20-7-8-23(24(16-20)35-3)33-14-12-32(2)13-15-33/h5-11,16-18H,4,12-15H2,1-3H3,(H,28,29,30)
InChIKeyVHQBUCJGHWJQNW-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.93
Rot. Bonds7

About 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 142395487) has the molecular formula C26H30N8O and a molecular weight of 470.58 g/mol. Its IUPAC name is 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID142395487
Molecular FormulaC26H30N8O
Molecular Weight470.58 g/mol
Exact Mass470.25
IUPAC Name4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCCn1cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C26H30N8O/c1-4-34-18-21(25(31-34)19-6-5-10-27-17-19)22-9-11-28-26(30-22)29-20-7-8-23(24(16-20)35-3)33-14-12-32(2)13-15-33/h5-11,16-18H,4,12-15H2,1-3H3,(H,28,29,30)
InChIKeyVHQBUCJGHWJQNW-UHFFFAOYSA-N
XLogP3.93
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
CID 142395638
N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-2,3-dihydro-1H-isoindol-5-amine
CID 142395543
[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 146222634
N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 135200856
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 142395406
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine
CID 142395589
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine
CID 135200757
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine
CID 142395470
4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-difluorophenyl]piperazine-1-carboxylic acid
CID 146222617
N-[3,5-difluoro-4-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine
CID 146239609
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(3-piperidin-4-yloxyphenyl)pyrimidin-2-amine
CID 146222644
tert-butyl N-[1-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate
CID 142395344

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 142395487) is 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is CCn1cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)n2)c(-c2cccnc2)n1.
What is the InChIKey of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is VHQBUCJGHWJQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O/c1-4-34-18-21(25(31-34)19-6-5-10-27-17-19)22-9-11-28-26(30-22)29-20-7-8-23(24(16-20)35-3)33-14-12-32(2)13-15-33/h5-11,16-18H,4,12-15H2,1-3H3,(H,28,29,30).
What are the key properties of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 470.58 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 142395487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).