2-fluoro-1-[(2R)-4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C28H32FN5O2 — CID 162382903

IUPAC2-fluoro-1-[(2R)-4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CCN(c2cccc4cccc(C)c24)CC3)C[C@H]1C
InChIInChI=1S/C28H32FN5O2/c1-18-7-5-8-21-9-6-10-24(25(18)21)32-13-11-22-23(12-14-32)30-28(36-4)31-26(22)33-15-16-34(19(2)17-33)27(35)20(3)29/h5-10,19H,3,11-17H2,1-2,4H3/t19-/m1/s1
InChIKeyMZQKUQHHHUFZND-LJQANCHMSA-N
MW489.60 g/mol
LogP4.07
Rot. Bonds4

About 2-fluoro-1-[(2R)-4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[(2R)-4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 162382903) has the molecular formula C28H32FN5O2 and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-fluoro-1-[(2R)-4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[(2R)-4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID162382903
Molecular FormulaC28H32FN5O2
Molecular Weight489.60 g/mol
Exact Mass489.25
IUPAC Name2-fluoro-1-[(2R)-4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CCN(c2cccc4cccc(C)c24)CC3)C[C@H]1C
InChIInChI=1S/C28H32FN5O2/c1-18-7-5-8-21-9-6-10-24(25(18)21)32-13-11-22-23(12-14-32)30-28(36-4)31-26(22)33-15-16-34(19(2)17-33)27(35)20(3)29/h5-10,19H,3,11-17H2,1-2,4H3/t19-/m1/s1
InChIKeyMZQKUQHHHUFZND-LJQANCHMSA-N
XLogP4.07
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-fluoro-1-[(2R)-4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-((S)-1-Acryloyl-4-(7-(8-methylnaphthalen-1-yl)-2-(((S)-1-methylpyrrolidin-2-yl)methoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl)acetonitrile
CID 134326084
1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)quinolin-2(1H)-one
CID 44407425
1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 132163160
2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(trifluoromethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 134325818
8-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile
CID 134325981
2-[(2S)-4-[7-(8-ethylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 134326572
1-[(3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylphenyl)-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 71238988
1-[4-(7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 132162816
2,2,2-Trifluoro-1-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone
CID 1069550
1-[4-(7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 137349635
1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
CID 146020601
N-(2,3-dimethylphenyl)-4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 45958532

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(2R)-4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[(2R)-4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 162382903) is 2-fluoro-1-[(2R)-4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[(2R)-4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[(2R)-4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CCN(c2cccc4cccc(C)c24)CC3)C[C@H]1C.
What is the InChIKey of 2-fluoro-1-[(2R)-4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is MZQKUQHHHUFZND-LJQANCHMSA-N. The full InChI is InChI=1S/C28H32FN5O2/c1-18-7-5-8-21-9-6-10-24(25(18)21)32-13-11-22-23(12-14-32)30-28(36-4)31-26(22)33-15-16-34(19(2)17-33)27(35)20(3)29/h5-10,19H,3,11-17H2,1-2,4H3/t19-/m1/s1.
What are the key properties of 2-fluoro-1-[(2R)-4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
2-fluoro-1-[(2R)-4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 489.60 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(2R)-4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162382903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).