6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile

C30H35F3N8O — CID 139410503

IUPAC6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile
SMILESCC(C)N1CC(F)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C#N)n4)ncc3F)cc21
InChIInChI=1S/C30H35F3N8O/c1-18(2)41-17-26(33)42-29-22(31)13-20(14-25(29)41)28-23(32)16-35-30(38-28)37-27-6-5-21(24(15-34)36-27)19-7-9-40(10-8-19)12-11-39(3)4/h5-6,13-14,16,18-19,26H,7-12,17H2,1-4H3,(H,35,36,37,38)
InChIKeyOZGNNSZOQZBXFS-UHFFFAOYSA-N
MW580.66 g/mol
LogP5.08
Rot. Bonds8

About 6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile

6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile (PubChem CID 139410503) has the molecular formula C30H35F3N8O and a molecular weight of 580.66 g/mol. Its IUPAC name is 6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile
PubChem CID139410503
Molecular FormulaC30H35F3N8O
Molecular Weight580.66 g/mol
Exact Mass580.29
IUPAC Name6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile
SMILESCC(C)N1CC(F)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C#N)n4)ncc3F)cc21
InChIInChI=1S/C30H35F3N8O/c1-18(2)41-17-26(33)42-29-22(31)13-20(14-25(29)41)28-23(32)16-35-30(38-28)37-27-6-5-21(24(15-34)36-27)19-7-9-40(10-8-19)12-11-39(3)4/h5-6,13-14,16,18-19,26H,7-12,17H2,1-4H3,(H,35,36,37,38)
InChIKeyOZGNNSZOQZBXFS-UHFFFAOYSA-N
XLogP5.08
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile (CID 139410503) is 6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile is CC(C)N1CC(F)Oc2c(F)cc(-c3nc(Nc4ccc(C5CCN(CCN(C)C)CC5)c(C#N)n4)ncc3F)cc21.
What is the InChIKey of 6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile?
The InChIKey is OZGNNSZOQZBXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N8O/c1-18(2)41-17-26(33)42-29-22(31)13-20(14-25(29)41)28-23(32)16-35-30(38-28)37-27-6-5-21(24(15-34)36-27)19-7-9-40(10-8-19)12-11-39(3)4/h5-6,13-14,16,18-19,26H,7-12,17H2,1-4H3,(H,35,36,37,38).
What are the key properties of 6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile?
6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile has a molecular weight of 580.66 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2,8-difluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 139410503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).