2-amino-3-[1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

C30H31F2N7O3 — CID 174013609

IUPAC2-amino-3-[1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCN=C(C=C(N)C(=O)N(C)C)C5)nc(OC)nc4c3F)c12
InChIInChI=1S/C30H31F2N7O3/c1-5-19-22(31)8-7-16-11-18(40)13-20(24(16)19)26-25(32)27-21(14-35-26)28(37-30(36-27)42-4)39-10-6-9-34-17(15-39)12-23(33)29(41)38(2)3/h7-8,11-14,40H,5-6,9-10,15,33H2,1-4H3
InChIKeyIHKRXQMMCQEVRS-UHFFFAOYSA-N
MW575.62 g/mol
LogP3.98
Rot. Bonds6

About 2-amino-3-[1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

2-amino-3-[1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 174013609) has the molecular formula C30H31F2N7O3 and a molecular weight of 575.62 g/mol. Its IUPAC name is 2-amino-3-[1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name2-amino-3-[1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
PubChem CID174013609
Molecular FormulaC30H31F2N7O3
Molecular Weight575.62 g/mol
Exact Mass575.25
IUPAC Name2-amino-3-[1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCN=C(C=C(N)C(=O)N(C)C)C5)nc(OC)nc4c3F)c12
InChIInChI=1S/C30H31F2N7O3/c1-5-19-22(31)8-7-16-11-18(40)13-20(24(16)19)26-25(32)27-21(14-35-26)28(37-30(36-27)42-4)39-10-6-9-34-17(15-39)12-23(33)29(41)38(2)3/h7-8,11-14,40H,5-6,9-10,15,33H2,1-4H3
InChIKeyIHKRXQMMCQEVRS-UHFFFAOYSA-N
XLogP3.98
TPSA130.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.62
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-amino-3-[1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide with MolForge

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Related Compounds

(Z)-2-amino-3-[1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(3-methoxycyclobutyl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 178162377
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 167120127
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol
CID 167120011
4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 164534299
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4,4-difluoropiperidin-3-ol
CID 167119894
5-ethyl-6-fluoro-4-(8-fluoro-2-methyl-4-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
CID 171786241
5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184959
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carbaldehyde
CID 167120206
5-ethyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171785922
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171785993
(4R)-8-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one
CID 167380990
4-[4-(3,5-dimethylpiperidin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 164534749

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The IUPAC name of 2-amino-3-[1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 174013609) is 2-amino-3-[1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for 2-amino-3-[1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for 2-amino-3-[1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCN=C(C=C(N)C(=O)N(C)C)C5)nc(OC)nc4c3F)c12.
What is the InChIKey of 2-amino-3-[1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The InChIKey is IHKRXQMMCQEVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N7O3/c1-5-19-22(31)8-7-16-11-18(40)13-20(24(16)19)26-25(32)27-21(14-35-26)28(37-30(36-27)42-4)39-10-6-9-34-17(15-39)12-23(33)29(41)38(2)3/h7-8,11-14,40H,5-6,9-10,15,33H2,1-4H3.
What are the key properties of 2-amino-3-[1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
2-amino-3-[1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 575.62 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 174013609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).