(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one

C30H29ClF2N6O3 — CID 169127904

IUPAC(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
SMILESCOc1nc(N2CCN(C(=O)/C=C/CN3CCOCC3)CC2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2n1
InChIInChI=1S/C30H29ClF2N6O3/c1-41-30-35-28-21(18-34-27(26(28)33)20-5-2-4-19-7-8-22(32)25(31)24(19)20)29(36-30)39-12-10-38(11-13-39)23(40)6-3-9-37-14-16-42-17-15-37/h2-8,18H,9-17H2,1H3/b6-3+
InChIKeyAUZSCANPDGBLEQ-ZZXKWVIFSA-N
MW595.05 g/mol
LogP4.32
Rot. Bonds6

About (E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one

(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one (PubChem CID 169127904) has the molecular formula C30H29ClF2N6O3 and a molecular weight of 595.05 g/mol. Its IUPAC name is (E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
PubChem CID169127904
Molecular FormulaC30H29ClF2N6O3
Molecular Weight595.05 g/mol
Exact Mass594.20
IUPAC Name(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
SMILESCOc1nc(N2CCN(C(=O)/C=C/CN3CCOCC3)CC2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2n1
InChIInChI=1S/C30H29ClF2N6O3/c1-41-30-35-28-21(18-34-27(26(28)33)20-5-2-4-19-7-8-22(32)25(31)24(19)20)29(36-30)39-12-10-38(11-13-39)23(40)6-3-9-37-14-16-42-17-15-37/h2-8,18H,9-17H2,1H3/b6-3+
InChIKeyAUZSCANPDGBLEQ-ZZXKWVIFSA-N
XLogP4.32
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.05
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one?
The IUPAC name of (E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one (CID 169127904) is (E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one?
The canonical SMILES for (E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one is COc1nc(N2CCN(C(=O)/C=C/CN3CCOCC3)CC2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2n1.
What is the InChIKey of (E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one?
The InChIKey is AUZSCANPDGBLEQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C30H29ClF2N6O3/c1-41-30-35-28-21(18-34-27(26(28)33)20-5-2-4-19-7-8-22(32)25(31)24(19)20)29(36-30)39-12-10-38(11-13-39)23(40)6-3-9-37-14-16-42-17-15-37/h2-8,18H,9-17H2,1H3/b6-3+.
What are the key properties of (E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one?
(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one has a molecular weight of 595.05 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one is sourced from PubChem (CID 169127904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).