(E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)-4-oxopent-2-enamide

C25H27BrN6O3 — CID 44564234

IUPAC(E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)-4-oxopent-2-enamide
SMILESO=C(/C=C/C(=O)NCCCN1CCOCC1)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C25H27BrN6O3/c26-18-3-1-4-19(13-18)31-25-22-15-20(28-16-23(22)29-17-30-25)14-21(33)5-6-24(34)27-7-2-8-32-9-11-35-12-10-32/h1,3-6,13,15-17H,2,7-12,14H2,(H,27,34)(H,29,30,31)/b6-5+
InChIKeyJBULJGRFCMVTLA-AATRIKPKSA-N
MW539.43 g/mol
LogP3.04
Rot. Bonds10

About (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)-4-oxopent-2-enamide

(E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)-4-oxopent-2-enamide (PubChem CID 44564234) has the molecular formula C25H27BrN6O3 and a molecular weight of 539.43 g/mol. Its IUPAC name is (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)-4-oxopent-2-enamide.

Molecular Properties

Compound Name(E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)-4-oxopent-2-enamide
PubChem CID44564234
Molecular FormulaC25H27BrN6O3
Molecular Weight539.43 g/mol
Exact Mass538.13
IUPAC Name(E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)-4-oxopent-2-enamide
SMILESO=C(/C=C/C(=O)NCCCN1CCOCC1)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C25H27BrN6O3/c26-18-3-1-4-19(13-18)31-25-22-15-20(28-16-23(22)29-17-30-25)14-21(33)5-6-24(34)27-7-2-8-32-9-11-35-12-10-32/h1,3-6,13,15-17H,2,7-12,14H2,(H,27,34)(H,29,30,31)/b6-5+
InChIKeyJBULJGRFCMVTLA-AATRIKPKSA-N
XLogP3.04
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.43
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-Anilinopyrimido[5,4-d]pyrimidine deriv. 5g
CID 5328340
4-[(3-Bromophenyl)amino]6-[(3-morpholinopropyl)amino]pyrido[3,4-d]pyrimidine
CID 5328361
N-{4-[(3-bromophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl}prop-2-enamide
CID 5329069
N-{4-[(3-bromophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl}-N-methylprop-2-enamide
CID 5329070
(2E)-N-{4-[(3-bromophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl}but-2-enamide
CID 5329072
Pyrido[4,3-d]pyrimidine deriv. 3t
CID 5328314
4-N-(3-bromophenyl)-6-N-[2-(morpholin-4-yl)ethyl]pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328360
4-Anilinopyrido[3,4-d]pyrimidine 27
CID 5329088
4-Anilinopyrido[3,4-d]pyrimidine 28
CID 5329089
4-Anilinopyrido[3,4-d]pyrimidine 29
CID 5329090
(E)-N-(4-(3-bromophenylamino)quinazolin-6-yl)-4-morpholinobut-2-enamide
CID 5328973
4-Anilinoquinazoline deriv. 23
CID 5328985

Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)-4-oxopent-2-enamide?
The IUPAC name of (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)-4-oxopent-2-enamide (CID 44564234) is (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)-4-oxopent-2-enamide.
What is the SMILES notation for (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)-4-oxopent-2-enamide?
The canonical SMILES for (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)-4-oxopent-2-enamide is O=C(/C=C/C(=O)NCCCN1CCOCC1)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)-4-oxopent-2-enamide?
The InChIKey is JBULJGRFCMVTLA-AATRIKPKSA-N. The full InChI is InChI=1S/C25H27BrN6O3/c26-18-3-1-4-19(13-18)31-25-22-15-20(28-16-23(22)29-17-30-25)14-21(33)5-6-24(34)27-7-2-8-32-9-11-35-12-10-32/h1,3-6,13,15-17H,2,7-12,14H2,(H,27,34)(H,29,30,31)/b6-5+.
What are the key properties of (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)-4-oxopent-2-enamide?
(E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)-4-oxopent-2-enamide has a molecular weight of 539.43 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)-4-oxopent-2-enamide is sourced from PubChem (CID 44564234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).