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

C27H26FN9O — CID 90147432

IUPACN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-1H-indol-5-yl)oxy]-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESFc1c(Oc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(c4ccncc4)CC3)n2)ccc2[nH]ccc12
InChIInChI=1S/C27H26FN9O/c28-26-19-7-10-30-20(19)3-4-22(26)38-27-32-23(31-24-15-21(34-35-24)17-1-2-17)16-25(33-27)37-13-11-36(12-14-37)18-5-8-29-9-6-18/h3-10,15-17,30H,1-2,11-14H2,(H2,31,32,33,34,35)
InChIKeyZYFFNWJZECKWAI-UHFFFAOYSA-N
MW511.57 g/mol
LogP4.95
Rot. Bonds7

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

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-1H-indol-5-yl)oxy]-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 90147432) has the molecular formula C27H26FN9O and a molecular weight of 511.57 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-1H-indol-5-yl)oxy]-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-1H-indol-5-yl)oxy]-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID90147432
Molecular FormulaC27H26FN9O
Molecular Weight511.57 g/mol
Exact Mass511.22
IUPAC NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-1H-indol-5-yl)oxy]-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESFc1c(Oc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(c4ccncc4)CC3)n2)ccc2[nH]ccc12
InChIInChI=1S/C27H26FN9O/c28-26-19-7-10-30-20(19)3-4-22(26)38-27-32-23(31-24-15-21(34-35-24)17-1-2-17)16-25(33-27)37-13-11-36(12-14-37)18-5-8-29-9-6-18/h3-10,15-17,30H,1-2,11-14H2,(H2,31,32,33,34,35)
InChIKeyZYFFNWJZECKWAI-UHFFFAOYSA-N
XLogP4.95
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-1H-indol-5-yl)oxy]-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-1H-indol-5-yl)oxy]-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine (CID 90147432) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-1H-indol-5-yl)oxy]-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-1H-indol-5-yl)oxy]-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-1H-indol-5-yl)oxy]-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine is Fc1c(Oc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(c4ccncc4)CC3)n2)ccc2[nH]ccc12.
What is the InChIKey of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-1H-indol-5-yl)oxy]-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is ZYFFNWJZECKWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN9O/c28-26-19-7-10-30-20(19)3-4-22(26)38-27-32-23(31-24-15-21(34-35-24)17-1-2-17)16-25(33-27)37-13-11-36(12-14-37)18-5-8-29-9-6-18/h3-10,15-17,30H,1-2,11-14H2,(H2,31,32,33,34,35).
What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-1H-indol-5-yl)oxy]-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine?
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-1H-indol-5-yl)oxy]-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 511.57 g/mol, XLogP of 4.95, 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-1H-indol-5-yl)oxy]-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 90147432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).