4-[(12S)-12-[(5-fluoro-3-pyridinyl)oxy]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C22H18FN9O2 — CID 166596022

IUPAC4-[(12S)-12-[(5-fluoro-3-pyridinyl)oxy]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)[C@@H](Oc2cncc(F)c2)CCO3)n1
InChIInChI=1S/C22H18FN9O2/c1-31-18(3-6-26-31)28-22-25-5-2-16(27-22)13-8-19-29-30-21-17(4-7-33-20(9-13)32(19)21)34-15-10-14(23)11-24-12-15/h2-3,5-6,8-12,17H,4,7H2,1H3,(H,25,27,28)/t17-/m0/s1
InChIKeyYVCBASICINFAPL-KRWDZBQOSA-N
MW459.45 g/mol
LogP3.10
Rot. Bonds5

About 4-[(12S)-12-[(5-fluoro-3-pyridinyl)oxy]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[(12S)-12-[(5-fluoro-3-pyridinyl)oxy]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 166596022) has the molecular formula C22H18FN9O2 and a molecular weight of 459.45 g/mol. Its IUPAC name is 4-[(12S)-12-[(5-fluoro-3-pyridinyl)oxy]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(12S)-12-[(5-fluoro-3-pyridinyl)oxy]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID166596022
Molecular FormulaC22H18FN9O2
Molecular Weight459.45 g/mol
Exact Mass459.16
IUPAC Name4-[(12S)-12-[(5-fluoro-3-pyridinyl)oxy]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)[C@@H](Oc2cncc(F)c2)CCO3)n1
InChIInChI=1S/C22H18FN9O2/c1-31-18(3-6-26-31)28-22-25-5-2-16(27-22)13-8-19-29-30-21-17(4-7-33-20(9-13)32(19)21)34-15-10-14(23)11-24-12-15/h2-3,5-6,8-12,17H,4,7H2,1H3,(H,25,27,28)/t17-/m0/s1
InChIKeyYVCBASICINFAPL-KRWDZBQOSA-N
XLogP3.10
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[(12S)-12-[(5-fluoro-3-pyridinyl)oxy]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(12S)-12-[(5-fluoro-3-pyridinyl)oxy]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[(12S)-12-[(5-fluoro-3-pyridinyl)oxy]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 166596022) is 4-[(12S)-12-[(5-fluoro-3-pyridinyl)oxy]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(12S)-12-[(5-fluoro-3-pyridinyl)oxy]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[(12S)-12-[(5-fluoro-3-pyridinyl)oxy]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is Cn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)[C@@H](Oc2cncc(F)c2)CCO3)n1.
What is the InChIKey of 4-[(12S)-12-[(5-fluoro-3-pyridinyl)oxy]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is YVCBASICINFAPL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18FN9O2/c1-31-18(3-6-26-31)28-22-25-5-2-16(27-22)13-8-19-29-30-21-17(4-7-33-20(9-13)32(19)21)34-15-10-14(23)11-24-12-15/h2-3,5-6,8-12,17H,4,7H2,1H3,(H,25,27,28)/t17-/m0/s1.
What are the key properties of 4-[(12S)-12-[(5-fluoro-3-pyridinyl)oxy]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[(12S)-12-[(5-fluoro-3-pyridinyl)oxy]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 459.45 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(12S)-12-[(5-fluoro-3-pyridinyl)oxy]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 166596022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).