N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine

C28H28FN9O — CID 90147120

IUPACN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CCN(c5ccccn5)CC4)n3)ccc2[nH]1
InChIInChI=1S/C28H28FN9O/c1-17-14-19-20(31-17)7-8-22(27(19)29)39-28-33-23(32-24-15-21(35-36-24)18-5-6-18)16-26(34-28)38-12-10-37(11-13-38)25-4-2-3-9-30-25/h2-4,7-9,14-16,18,31H,5-6,10-13H2,1H3,(H2,32,33,34,35,36)
InChIKeyQMYIYSGZEKODDF-UHFFFAOYSA-N
MW525.59 g/mol
LogP5.26
Rot. Bonds7

About N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 90147120) has the molecular formula C28H28FN9O and a molecular weight of 525.59 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID90147120
Molecular FormulaC28H28FN9O
Molecular Weight525.59 g/mol
Exact Mass525.24
IUPAC NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CCN(c5ccccn5)CC4)n3)ccc2[nH]1
InChIInChI=1S/C28H28FN9O/c1-17-14-19-20(31-17)7-8-22(27(19)29)39-28-33-23(32-24-15-21(35-36-24)18-5-6-18)16-26(34-28)38-12-10-37(11-13-38)25-4-2-3-9-30-25/h2-4,7-9,14-16,18,31H,5-6,10-13H2,1H3,(H2,32,33,34,35,36)
InChIKeyQMYIYSGZEKODDF-UHFFFAOYSA-N
XLogP5.26
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.59
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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MLi-2
CID 78319901
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl)-3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879452
N-[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]-5-[[(6S)-6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxamide
CID 56970264
N-[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]-5-[[(6R)-6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxamide
CID 59394091
N-(5-tert-butyl-1H-pyrazol-3-yl)-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
CID 59394170
N-(5-tert-butyl-1H-pyrazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
CID 59394180
5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-N-[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]indole-1-carboxamide
CID 59394364
5-Isopropoxy-3-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole
CID 90400782
N-((5-(3-(5-methoxy-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)methyl)ethanamine
CID 135497841
6-methoxy-3,8-dimethyl-N-(pyridin-4-ylmethyl)-2H-pyrazolo[3,4-b]quinolin-4-amine
CID 57390415
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CID 57403377

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine (CID 90147120) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine is Cc1cc2c(F)c(Oc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CCN(c5ccccn5)CC4)n3)ccc2[nH]1.
What is the InChIKey of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is QMYIYSGZEKODDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN9O/c1-17-14-19-20(31-17)7-8-22(27(19)29)39-28-33-23(32-24-15-21(35-36-24)18-5-6-18)16-26(34-28)38-12-10-37(11-13-38)25-4-2-3-9-30-25/h2-4,7-9,14-16,18,31H,5-6,10-13H2,1H3,(H2,32,33,34,35,36).
What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 525.59 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 90147120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).