6-[4-[2-(azetidin-1-yl)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine

C23H29FN8O — CID 89446797

IUPAC6-[4-[2-(azetidin-1-yl)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
SMILESCOc1ccc(C(CN2CCC2)N2CCN(c3ncnc(N)c3-c3cn[nH]c3)CC2)cc1F
InChIInChI=1S/C23H29FN8O/c1-33-20-4-3-16(11-18(20)24)19(14-30-5-2-6-30)31-7-9-32(10-8-31)23-21(17-12-28-29-13-17)22(25)26-15-27-23/h3-4,11-13,15,19H,2,5-10,14H2,1H3,(H,28,29)(H2,25,26,27)
InChIKeyNTFDLPTYWXUGAT-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.17
Rot. Bonds7

About 6-[4-[2-(azetidin-1-yl)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine

6-[4-[2-(azetidin-1-yl)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine (PubChem CID 89446797) has the molecular formula C23H29FN8O and a molecular weight of 452.54 g/mol. Its IUPAC name is 6-[4-[2-(azetidin-1-yl)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[2-(azetidin-1-yl)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
PubChem CID89446797
Molecular FormulaC23H29FN8O
Molecular Weight452.54 g/mol
Exact Mass452.24
IUPAC Name6-[4-[2-(azetidin-1-yl)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
SMILESCOc1ccc(C(CN2CCC2)N2CCN(c3ncnc(N)c3-c3cn[nH]c3)CC2)cc1F
InChIInChI=1S/C23H29FN8O/c1-33-20-4-3-16(11-18(20)24)19(14-30-5-2-6-30)31-7-9-32(10-8-31)23-21(17-12-28-29-13-17)22(25)26-15-27-23/h3-4,11-13,15,19H,2,5-10,14H2,1H3,(H,28,29)(H2,25,26,27)
InChIKeyNTFDLPTYWXUGAT-UHFFFAOYSA-N
XLogP2.17
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(azetidin-1-yl)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[2-(azetidin-1-yl)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine (CID 89446797) is 6-[4-[2-(azetidin-1-yl)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[2-(azetidin-1-yl)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[2-(azetidin-1-yl)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine is COc1ccc(C(CN2CCC2)N2CCN(c3ncnc(N)c3-c3cn[nH]c3)CC2)cc1F.
What is the InChIKey of 6-[4-[2-(azetidin-1-yl)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The InChIKey is NTFDLPTYWXUGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN8O/c1-33-20-4-3-16(11-18(20)24)19(14-30-5-2-6-30)31-7-9-32(10-8-31)23-21(17-12-28-29-13-17)22(25)26-15-27-23/h3-4,11-13,15,19H,2,5-10,14H2,1H3,(H,28,29)(H2,25,26,27).
What are the key properties of 6-[4-[2-(azetidin-1-yl)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
6-[4-[2-(azetidin-1-yl)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine has a molecular weight of 452.54 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(azetidin-1-yl)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 89446797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).