1-[cyclopropanecarbonyl-[5-(3-fluoro-4-pyridinyl)-6-pyrimidin-5-ylpyrazin-2-yl]amino]-2-(3-fluoro-2-pyrazin-2-yl-4-pyridinyl)-3-pyrazin-2-ylcyclopropane-1-carboxamide

C34H24F2N12O2 — CID 69174266

IUPAC1-[cyclopropanecarbonyl-[5-(3-fluoro-4-pyridinyl)-6-pyrimidin-5-ylpyrazin-2-yl]amino]-2-(3-fluoro-2-pyrazin-2-yl-4-pyridinyl)-3-pyrazin-2-ylcyclopropane-1-carboxamide
SMILESNC(=O)C1(N(C(=O)C2CC2)c2cnc(-c3ccncc3F)c(-c3cncnc3)n2)C(c2cnccn2)C1c1ccnc(-c2cnccn2)c1F
InChIInChI=1S/C34H24F2N12O2/c35-22-13-38-5-3-20(22)30-29(19-11-41-17-42-12-19)47-25(16-46-30)48(32(49)18-1-2-18)34(33(37)50)26(27(34)23-14-39-7-9-43-23)21-4-6-45-31(28(21)36)24-15-40-8-10-44-24/h3-18,26-27H,1-2H2,(H2,37,50)
InChIKeyHQGPIIHVAVYHBR-UHFFFAOYSA-N
MW670.64 g/mol
LogP3.46
Rot. Bonds9

About 1-[cyclopropanecarbonyl-[5-(3-fluoro-4-pyridinyl)-6-pyrimidin-5-ylpyrazin-2-yl]amino]-2-(3-fluoro-2-pyrazin-2-yl-4-pyridinyl)-3-pyrazin-2-ylcyclopropane-1-carboxamide

1-[cyclopropanecarbonyl-[5-(3-fluoro-4-pyridinyl)-6-pyrimidin-5-ylpyrazin-2-yl]amino]-2-(3-fluoro-2-pyrazin-2-yl-4-pyridinyl)-3-pyrazin-2-ylcyclopropane-1-carboxamide (PubChem CID 69174266) has the molecular formula C34H24F2N12O2 and a molecular weight of 670.64 g/mol. Its IUPAC name is 1-[cyclopropanecarbonyl-[5-(3-fluoro-4-pyridinyl)-6-pyrimidin-5-ylpyrazin-2-yl]amino]-2-(3-fluoro-2-pyrazin-2-yl-4-pyridinyl)-3-pyrazin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[cyclopropanecarbonyl-[5-(3-fluoro-4-pyridinyl)-6-pyrimidin-5-ylpyrazin-2-yl]amino]-2-(3-fluoro-2-pyrazin-2-yl-4-pyridinyl)-3-pyrazin-2-ylcyclopropane-1-carboxamide
PubChem CID69174266
Molecular FormulaC34H24F2N12O2
Molecular Weight670.64 g/mol
Exact Mass670.21
IUPAC Name1-[cyclopropanecarbonyl-[5-(3-fluoro-4-pyridinyl)-6-pyrimidin-5-ylpyrazin-2-yl]amino]-2-(3-fluoro-2-pyrazin-2-yl-4-pyridinyl)-3-pyrazin-2-ylcyclopropane-1-carboxamide
SMILESNC(=O)C1(N(C(=O)C2CC2)c2cnc(-c3ccncc3F)c(-c3cncnc3)n2)C(c2cnccn2)C1c1ccnc(-c2cnccn2)c1F
InChIInChI=1S/C34H24F2N12O2/c35-22-13-38-5-3-20(22)30-29(19-11-41-17-42-12-19)47-25(16-46-30)48(32(49)18-1-2-18)34(33(37)50)26(27(34)23-14-39-7-9-43-23)21-4-6-45-31(28(21)36)24-15-40-8-10-44-24/h3-18,26-27H,1-2H2,(H2,37,50)
InChIKeyHQGPIIHVAVYHBR-UHFFFAOYSA-N
XLogP3.46
TPSA192.30 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.64
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropanecarbonyl-[5-(3-fluoro-4-pyridinyl)-6-pyrimidin-5-ylpyrazin-2-yl]amino]-2-(3-fluoro-2-pyrazin-2-yl-4-pyridinyl)-3-pyrazin-2-ylcyclopropane-1-carboxamide?
The IUPAC name of 1-[cyclopropanecarbonyl-[5-(3-fluoro-4-pyridinyl)-6-pyrimidin-5-ylpyrazin-2-yl]amino]-2-(3-fluoro-2-pyrazin-2-yl-4-pyridinyl)-3-pyrazin-2-ylcyclopropane-1-carboxamide (CID 69174266) is 1-[cyclopropanecarbonyl-[5-(3-fluoro-4-pyridinyl)-6-pyrimidin-5-ylpyrazin-2-yl]amino]-2-(3-fluoro-2-pyrazin-2-yl-4-pyridinyl)-3-pyrazin-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-[cyclopropanecarbonyl-[5-(3-fluoro-4-pyridinyl)-6-pyrimidin-5-ylpyrazin-2-yl]amino]-2-(3-fluoro-2-pyrazin-2-yl-4-pyridinyl)-3-pyrazin-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for 1-[cyclopropanecarbonyl-[5-(3-fluoro-4-pyridinyl)-6-pyrimidin-5-ylpyrazin-2-yl]amino]-2-(3-fluoro-2-pyrazin-2-yl-4-pyridinyl)-3-pyrazin-2-ylcyclopropane-1-carboxamide is NC(=O)C1(N(C(=O)C2CC2)c2cnc(-c3ccncc3F)c(-c3cncnc3)n2)C(c2cnccn2)C1c1ccnc(-c2cnccn2)c1F.
What is the InChIKey of 1-[cyclopropanecarbonyl-[5-(3-fluoro-4-pyridinyl)-6-pyrimidin-5-ylpyrazin-2-yl]amino]-2-(3-fluoro-2-pyrazin-2-yl-4-pyridinyl)-3-pyrazin-2-ylcyclopropane-1-carboxamide?
The InChIKey is HQGPIIHVAVYHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F2N12O2/c35-22-13-38-5-3-20(22)30-29(19-11-41-17-42-12-19)47-25(16-46-30)48(32(49)18-1-2-18)34(33(37)50)26(27(34)23-14-39-7-9-43-23)21-4-6-45-31(28(21)36)24-15-40-8-10-44-24/h3-18,26-27H,1-2H2,(H2,37,50).
What are the key properties of 1-[cyclopropanecarbonyl-[5-(3-fluoro-4-pyridinyl)-6-pyrimidin-5-ylpyrazin-2-yl]amino]-2-(3-fluoro-2-pyrazin-2-yl-4-pyridinyl)-3-pyrazin-2-ylcyclopropane-1-carboxamide?
1-[cyclopropanecarbonyl-[5-(3-fluoro-4-pyridinyl)-6-pyrimidin-5-ylpyrazin-2-yl]amino]-2-(3-fluoro-2-pyrazin-2-yl-4-pyridinyl)-3-pyrazin-2-ylcyclopropane-1-carboxamide has a molecular weight of 670.64 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropanecarbonyl-[5-(3-fluoro-4-pyridinyl)-6-pyrimidin-5-ylpyrazin-2-yl]amino]-2-(3-fluoro-2-pyrazin-2-yl-4-pyridinyl)-3-pyrazin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 69174266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).