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

C24H27FN8O — CID 90147122

IUPACN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CCNC(C)C4)n3)ccc2[nH]1
InChIInChI=1S/C24H27FN8O/c1-13-9-16-17(27-13)5-6-19(23(16)25)34-24-29-20(28-21-10-18(31-32-21)15-3-4-15)11-22(30-24)33-8-7-26-14(2)12-33/h5-6,9-11,14-15,26-27H,3-4,7-8,12H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyMBHSWOVLXRUPHA-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.34
Rot. Bonds6

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

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-methylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 90147122) has the molecular formula C24H27FN8O and a molecular weight of 462.53 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-methylpiperazin-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-(3-methylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID90147122
Molecular FormulaC24H27FN8O
Molecular Weight462.53 g/mol
Exact Mass462.23
IUPAC NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CCNC(C)C4)n3)ccc2[nH]1
InChIInChI=1S/C24H27FN8O/c1-13-9-16-17(27-13)5-6-19(23(16)25)34-24-29-20(28-21-10-18(31-32-21)15-3-4-15)11-22(30-24)33-8-7-26-14(2)12-33/h5-6,9-11,14-15,26-27H,3-4,7-8,12H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyMBHSWOVLXRUPHA-UHFFFAOYSA-N
XLogP4.34
TPSA106.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-(3-methylpiperazin-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-(3-methylpiperazin-1-yl)pyrimidin-4-amine (CID 90147122) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-methylpiperazin-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-(3-methylpiperazin-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-(3-methylpiperazin-1-yl)pyrimidin-4-amine is Cc1cc2c(F)c(Oc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CCNC(C)C4)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-(3-methylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is MBHSWOVLXRUPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8O/c1-13-9-16-17(27-13)5-6-19(23(16)25)34-24-29-20(28-21-10-18(31-32-21)15-3-4-15)11-22(30-24)33-8-7-26-14(2)12-33/h5-6,9-11,14-15,26-27H,3-4,7-8,12H2,1-2H3,(H2,28,29,30,31,32).
What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-methylpiperazin-1-yl)pyrimidin-4-amine?
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-methylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 462.53 g/mol, XLogP of 4.34, 6 rotatable bonds, 4 hydrogen bond donors, and 7 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-(3-methylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 90147122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).