1-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]azetidin-3-ol

C22H22FN7O2 — CID 90147359

IUPAC1-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]azetidin-3-ol
SMILESCc1cc2c(F)c(Oc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CC(O)C4)n3)ccc2[nH]1
InChIInChI=1S/C22H22FN7O2/c1-11-6-14-15(24-11)4-5-17(21(14)23)32-22-26-18(8-20(27-22)30-9-13(31)10-30)25-19-7-16(28-29-19)12-2-3-12/h4-8,12-13,24,31H,2-3,9-10H2,1H3,(H2,25,26,27,28,29)
InChIKeyNTZGKPVEEVUUEN-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.72
Rot. Bonds6

About 1-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]azetidin-3-ol

1-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]azetidin-3-ol (PubChem CID 90147359) has the molecular formula C22H22FN7O2 and a molecular weight of 435.46 g/mol. Its IUPAC name is 1-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]azetidin-3-ol
PubChem CID90147359
Molecular FormulaC22H22FN7O2
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC Name1-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]azetidin-3-ol
SMILESCc1cc2c(F)c(Oc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CC(O)C4)n3)ccc2[nH]1
InChIInChI=1S/C22H22FN7O2/c1-11-6-14-15(24-11)4-5-17(21(14)23)32-22-26-18(8-20(27-22)30-9-13(31)10-30)25-19-7-16(28-29-19)12-2-3-12/h4-8,12-13,24,31H,2-3,9-10H2,1H3,(H2,25,26,27,28,29)
InChIKeyNTZGKPVEEVUUEN-UHFFFAOYSA-N
XLogP3.72
TPSA114.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]azetidin-3-ol?
The IUPAC name of 1-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]azetidin-3-ol (CID 90147359) is 1-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]azetidin-3-ol.
What is the SMILES notation for 1-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]azetidin-3-ol?
The canonical SMILES for 1-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]azetidin-3-ol is Cc1cc2c(F)c(Oc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CC(O)C4)n3)ccc2[nH]1.
What is the InChIKey of 1-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]azetidin-3-ol?
The InChIKey is NTZGKPVEEVUUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2/c1-11-6-14-15(24-11)4-5-17(21(14)23)32-22-26-18(8-20(27-22)30-9-13(31)10-30)25-19-7-16(28-29-19)12-2-3-12/h4-8,12-13,24,31H,2-3,9-10H2,1H3,(H2,25,26,27,28,29).
What are the key properties of 1-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]azetidin-3-ol?
1-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]azetidin-3-ol has a molecular weight of 435.46 g/mol, XLogP of 3.72, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]azetidin-3-ol is sourced from PubChem (CID 90147359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).