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

C25H28ClFN8O — CID 90147433

IUPAC2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine
SMILESCc1cc2c(Cl)c(Oc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CCN(CCF)CC4)n3)ccc2[nH]1
InChIInChI=1S/C25H28ClFN8O/c1-15-12-17-18(28-15)4-5-20(24(17)26)36-25-30-21(29-22-13-19(32-33-22)16-2-3-16)14-23(31-25)35-10-8-34(7-6-27)9-11-35/h4-5,12-14,16,28H,2-3,6-11H2,1H3,(H2,29,30,31,32,33)
InChIKeyYCBAZSCYRKHWPD-UHFFFAOYSA-N
MW511.01 g/mol
LogP5.15
Rot. Bonds8

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

2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine (PubChem CID 90147433) has the molecular formula C25H28ClFN8O and a molecular weight of 511.01 g/mol. Its IUPAC name is 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine
PubChem CID90147433
Molecular FormulaC25H28ClFN8O
Molecular Weight511.01 g/mol
Exact Mass510.21
IUPAC Name2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine
SMILESCc1cc2c(Cl)c(Oc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CCN(CCF)CC4)n3)ccc2[nH]1
InChIInChI=1S/C25H28ClFN8O/c1-15-12-17-18(28-15)4-5-20(24(17)26)36-25-30-21(29-22-13-19(32-33-22)16-2-3-16)14-23(31-25)35-10-8-34(7-6-27)9-11-35/h4-5,12-14,16,28H,2-3,6-11H2,1H3,(H2,29,30,31,32,33)
InChIKeyYCBAZSCYRKHWPD-UHFFFAOYSA-N
XLogP5.15
TPSA97.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.01
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine (CID 90147433) is 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine is Cc1cc2c(Cl)c(Oc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CCN(CCF)CC4)n3)ccc2[nH]1.
What is the InChIKey of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is YCBAZSCYRKHWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN8O/c1-15-12-17-18(28-15)4-5-20(24(17)26)36-25-30-21(29-22-13-19(32-33-22)16-2-3-16)14-23(31-25)35-10-8-34(7-6-27)9-11-35/h4-5,12-14,16,28H,2-3,6-11H2,1H3,(H2,29,30,31,32,33).
What are the key properties of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine?
2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 511.01 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 90147433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).