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

C25H29FN8O — CID 90147113

IUPACN-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-ethylpiperazin-1-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
SMILESCCN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)CC1
InChIInChI=1S/C25H29FN8O/c1-3-33-8-10-34(11-9-33)23-14-21(28-22-13-19(31-32-22)16-4-5-16)29-25(30-23)35-20-7-6-18-17(24(20)26)12-15(2)27-18/h6-7,12-14,16,27H,3-5,8-11H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyDHSKSODPODBXNK-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.68
Rot. Bonds7

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

N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-ethylpiperazin-1-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine (PubChem CID 90147113) has the molecular formula C25H29FN8O and a molecular weight of 476.56 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-ethylpiperazin-1-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-ethylpiperazin-1-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
PubChem CID90147113
Molecular FormulaC25H29FN8O
Molecular Weight476.56 g/mol
Exact Mass476.24
IUPAC NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-ethylpiperazin-1-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
SMILESCCN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)CC1
InChIInChI=1S/C25H29FN8O/c1-3-33-8-10-34(11-9-33)23-14-21(28-22-13-19(31-32-22)16-4-5-16)29-25(30-23)35-20-7-6-18-17(24(20)26)12-15(2)27-18/h6-7,12-14,16,27H,3-5,8-11H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyDHSKSODPODBXNK-UHFFFAOYSA-N
XLogP4.68
TPSA97.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-ethylpiperazin-1-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine?
The IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-ethylpiperazin-1-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine (CID 90147113) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-ethylpiperazin-1-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine.
What is the SMILES notation for N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-ethylpiperazin-1-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine?
The canonical SMILES for N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-ethylpiperazin-1-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine is CCN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)CC1.
What is the InChIKey of N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-ethylpiperazin-1-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine?
The InChIKey is DHSKSODPODBXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN8O/c1-3-33-8-10-34(11-9-33)23-14-21(28-22-13-19(31-32-22)16-4-5-16)29-25(30-23)35-20-7-6-18-17(24(20)26)12-15(2)27-18/h6-7,12-14,16,27H,3-5,8-11H2,1-2H3,(H2,28,29,30,31,32).
What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-ethylpiperazin-1-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine?
N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-ethylpiperazin-1-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine has a molecular weight of 476.56 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-ethylpiperazin-1-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine is sourced from PubChem (CID 90147113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).