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

C25H29F2N7O — CID 139389987

IUPAC5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(3-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCC1CN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)nc2)CCN1
InChIInChI=1S/C25H29F2N7O/c1-15(2)34-8-9-35-24-19(26)10-17(11-21(24)34)23-20(27)13-30-25(32-23)31-22-5-4-18(12-29-22)33-7-6-28-16(3)14-33/h4-5,10-13,15-16,28H,6-9,14H2,1-3H3,(H,29,30,31,32)
InChIKeyANDYPXVQXOKMKT-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.97
Rot. Bonds5

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

5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(3-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 139389987) has the molecular formula C25H29F2N7O and a molecular weight of 481.55 g/mol. Its IUPAC name is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(3-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(3-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
PubChem CID139389987
Molecular FormulaC25H29F2N7O
Molecular Weight481.55 g/mol
Exact Mass481.24
IUPAC Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(3-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCC1CN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)nc2)CCN1
InChIInChI=1S/C25H29F2N7O/c1-15(2)34-8-9-35-24-19(26)10-17(11-21(24)34)23-20(27)13-30-25(32-23)31-22-5-4-18(12-29-22)33-7-6-28-16(3)14-33/h4-5,10-13,15-16,28H,6-9,14H2,1-3H3,(H,29,30,31,32)
InChIKeyANDYPXVQXOKMKT-UHFFFAOYSA-N
XLogP3.97
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

Inixaciclib
CID 139390026
N(2)-[3-methoxy-4-(morpholin-4-yl)phenyl]-N(4)-(quinolin-3-yl)pyrimidine-2,4-diamine
CID 10202829
6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 10256734
3-Amino-5-(6-(2-((1-isobutylpiperidin-2-yl)methylamino)-6-(trifluoromethyl)pyridin-3-yl)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 24858020
2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
CID 164514640
3-Amino-5-(6-(2-(2-methoxyethylamino)-6-(trifluoromethyl)-pyridin-3-yl)pyrimidin-4-yloxy)quinoxalin-2(1H)-one
CID 24858174
4-(2-Methoxy-5-methylanilino)-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 10133128
N-(2,6-difluorophenyl)-4-(2-methyl-4-(6-morpholinopyrido[3,4-d]pyrimidin-4-ylamino)phenoxy)piperidine-1-carboxamide
CID 11365185
4-(2-Methoxy-5-methylanilino)-2-(4-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 22732426
N-(2,6-difluorophenyl)-4-(2-methyl-4-(6-(methylamino)pyrido[3,4-d]pyrimidin-4-ylamino)phenoxy)piperidine-1-carboxamide
CID 44426283
5-(2-Morpholino-6-(6-phenoxypyridin-3-ylamino)pyrimidin-4-yl)pyrimidin-2-amine
CID 53322731
N,N-dimethyl-5-[5-[[(3S)-piperidin-3-yl]methoxy]pyrido[3,4-b]pyrazin-7-yl]pyridin-2-amine
CID 66556032

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(3-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(3-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine (CID 139389987) is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(3-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(3-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(3-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine is CC1CN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)nc2)CCN1.
What is the InChIKey of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(3-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is ANDYPXVQXOKMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N7O/c1-15(2)34-8-9-35-24-19(26)10-17(11-21(24)34)23-20(27)13-30-25(32-23)31-22-5-4-18(12-29-22)33-7-6-28-16(3)14-33/h4-5,10-13,15-16,28H,6-9,14H2,1-3H3,(H,29,30,31,32).
What are the key properties of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(3-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(3-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 481.55 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(3-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 139389987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).