4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide

C27H32F2N8O2 — CID 139390057

IUPAC4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)N(C)C)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C27H32F2N8O2/c1-17(2)37-11-12-39-25-20(28)13-18(14-22(25)37)24-21(29)16-31-26(33-24)32-23-6-5-19(15-30-23)35-7-9-36(10-8-35)27(38)34(3)4/h5-6,13-17H,7-12H2,1-4H3,(H,30,31,32,33)
InChIKeyDFRLATSJZFEZJT-UHFFFAOYSA-N
MW538.60 g/mol
LogP3.97
Rot. Bonds5

About 4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide

4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 139390057) has the molecular formula C27H32F2N8O2 and a molecular weight of 538.60 g/mol. Its IUPAC name is 4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID139390057
Molecular FormulaC27H32F2N8O2
Molecular Weight538.60 g/mol
Exact Mass538.26
IUPAC Name4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)N(C)C)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C27H32F2N8O2/c1-17(2)37-11-12-39-25-20(28)13-18(14-22(25)37)24-21(29)16-31-26(33-24)32-23-6-5-19(15-30-23)35-7-9-36(10-8-35)27(38)34(3)4/h5-6,13-17H,7-12H2,1-4H3,(H,30,31,32,33)
InChIKeyDFRLATSJZFEZJT-UHFFFAOYSA-N
XLogP3.97
TPSA89.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide (CID 139390057) is 4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)N(C)C)CC5)cn4)ncc3F)cc21.
What is the InChIKey of 4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is DFRLATSJZFEZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N8O2/c1-17(2)37-11-12-39-25-20(28)13-18(14-22(25)37)24-21(29)16-31-26(33-24)32-23-6-5-19(15-30-23)35-7-9-36(10-8-35)27(38)34(3)4/h5-6,13-17H,7-12H2,1-4H3,(H,30,31,32,33).
What are the key properties of 4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide?
4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 538.60 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 139390057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).