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

C23H25BrN6O2 — CID 5329083

IUPACN-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide
SMILESC=CC(=O)N(CCCN1CCOCC1)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C23H25BrN6O2/c1-2-22(31)30(8-4-7-29-9-11-32-12-10-29)21-14-19-20(15-25-21)26-16-27-23(19)28-18-6-3-5-17(24)13-18/h2-3,5-6,13-16H,1,4,7-12H2,(H,26,27,28)
InChIKeyOCBRGIXVRJXGMM-UHFFFAOYSA-N
MW497.40 g/mol
LogP3.77
Rot. Bonds8

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

N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide (PubChem CID 5329083) has the molecular formula C23H25BrN6O2 and a molecular weight of 497.40 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide
PubChem CID5329083
Molecular FormulaC23H25BrN6O2
Molecular Weight497.40 g/mol
Exact Mass496.12
IUPAC NameN-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide
SMILESC=CC(=O)N(CCCN1CCOCC1)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C23H25BrN6O2/c1-2-22(31)30(8-4-7-29-9-11-32-12-10-29)21-14-19-20(15-25-21)26-16-27-23(19)28-18-6-3-5-17(24)13-18/h2-3,5-6,13-16H,1,4,7-12H2,(H,26,27,28)
InChIKeyOCBRGIXVRJXGMM-UHFFFAOYSA-N
XLogP3.77
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
The IUPAC name of N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide (CID 5329083) is N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide.
What is the SMILES notation for N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
The canonical SMILES for N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide is C=CC(=O)N(CCCN1CCOCC1)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
The InChIKey is OCBRGIXVRJXGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN6O2/c1-2-22(31)30(8-4-7-29-9-11-32-12-10-29)21-14-19-20(15-25-21)26-16-27-23(19)28-18-6-3-5-17(24)13-18/h2-3,5-6,13-16H,1,4,7-12H2,(H,26,27,28).
What are the key properties of N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide?
N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide has a molecular weight of 497.40 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide is sourced from PubChem (CID 5329083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).