4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

C27H26F4N8O — CID 155203255

IUPAC4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
SMILESCC(C)(C#N)c1ccc(F)c(Nc2nc(Nc3ccc4c(c3)CNCC43CC3)ncc2C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C27H26F4N8O/c1-25(2,12-32)20-6-5-19(28)22(37-20)38-21-17(23(40)35-14-27(29,30)31)11-34-24(39-21)36-16-3-4-18-15(9-16)10-33-13-26(18)7-8-26/h3-6,9,11,33H,7-8,10,13-14H2,1-2H3,(H,35,40)(H2,34,36,37,38,39)
InChIKeyDCFQQLRAEIYHDV-UHFFFAOYSA-N
MW554.55 g/mol
LogP4.73
Rot. Bonds7

About 4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (PubChem CID 155203255) has the molecular formula C27H26F4N8O and a molecular weight of 554.55 g/mol. Its IUPAC name is 4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
PubChem CID155203255
Molecular FormulaC27H26F4N8O
Molecular Weight554.55 g/mol
Exact Mass554.22
IUPAC Name4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
SMILESCC(C)(C#N)c1ccc(F)c(Nc2nc(Nc3ccc4c(c3)CNCC43CC3)ncc2C(=O)NCC(F)(F)F)n1
InChIInChI=1S/C27H26F4N8O/c1-25(2,12-32)20-6-5-19(28)22(37-20)38-21-17(23(40)35-14-27(29,30)31)11-34-24(39-21)36-16-3-4-18-15(9-16)10-33-13-26(18)7-8-26/h3-6,9,11,33H,7-8,10,13-14H2,1-2H3,(H,35,40)(H2,34,36,37,38,39)
InChIKeyDCFQQLRAEIYHDV-UHFFFAOYSA-N
XLogP4.73
TPSA127.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.55
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (CID 155203255) is 4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is CC(C)(C#N)c1ccc(F)c(Nc2nc(Nc3ccc4c(c3)CNCC43CC3)ncc2C(=O)NCC(F)(F)F)n1.
What is the InChIKey of 4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The InChIKey is DCFQQLRAEIYHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N8O/c1-25(2,12-32)20-6-5-19(28)22(37-20)38-21-17(23(40)35-14-27(29,30)31)11-34-24(39-21)36-16-3-4-18-15(9-16)10-33-13-26(18)7-8-26/h3-6,9,11,33H,7-8,10,13-14H2,1-2H3,(H,35,40)(H2,34,36,37,38,39).
What are the key properties of 4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide has a molecular weight of 554.55 g/mol, XLogP of 4.73, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-cyanopropan-2-yl)-3-fluoro-2-pyridinyl]amino]-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 155203255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).