N-[2-[7-fluoro-2-[[6-[(2R)-2-(hydroxymethyl)morpholin-2-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide

About N-[2-[7-fluoro-2-[[6-[(2R)-2-(hydroxymethyl)morpholin-2-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide

N-[2-[7-fluoro-2-[[6-[(2R)-2-(hydroxymethyl)morpholin-2-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide (PubChem CID 175012263) has the molecular formula C26H24FN7O3 and a molecular weight of 501.52 g/mol. Its IUPAC name is N-[2-[7-fluoro-2-[[6-[(2R)-2-(hydroxymethyl)morpholin-2-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name	N-[2-[7-fluoro-2-[[6-[(2R)-2-(hydroxymethyl)morpholin-2-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
PubChem CID	175012263
Molecular Formula	C26H24FN7O3
Molecular Weight	501.52 g/mol
Exact Mass	501.19
IUPAC Name	N-[2-[7-fluoro-2-[[6-[(2R)-2-(hydroxymethyl)morpholin-2-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
SMILES	C=CC(=O)Nc1ccnc(-c2c(F)ccc3cnc(Nc4ccc([C@@]5(CO)CNCCO5)nc4)nc23)c1
InChI	InChI=1S/C26H24FN7O3/c1-2-22(36)32-17-7-8-29-20(11-17)23-19(27)5-3-16-12-31-25(34-24(16)23)33-18-4-6-21(30-13-18)26(15-35)14-28-9-10-37-26/h2-8,11-13,28,35H,1,9-10,14-15H2,(H,29,32,36)(H,31,33,34)/t26-/m0/s1
InChIKey	XVJAMSYHMOLMIJ-SANMLTNESA-N
XLogP	2.90
TPSA	134.18 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-fluoro-2-[[6-[(2R)-2-(hydroxymethyl)morpholin-2-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?

The IUPAC name of N-[2-[7-fluoro-2-[[6-[(2R)-2-(hydroxymethyl)morpholin-2-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide (CID 175012263) is N-[2-[7-fluoro-2-[[6-[(2R)-2-(hydroxymethyl)morpholin-2-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[2-[7-fluoro-2-[[6-[(2R)-2-(hydroxymethyl)morpholin-2-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[2-[7-fluoro-2-[[6-[(2R)-2-(hydroxymethyl)morpholin-2-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccnc(-c2c(F)ccc3cnc(Nc4ccc([C@@]5(CO)CNCCO5)nc4)nc23)c1.

What is the InChIKey of N-[2-[7-fluoro-2-[[6-[(2R)-2-(hydroxymethyl)morpholin-2-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?

The InChIKey is XVJAMSYHMOLMIJ-SANMLTNESA-N. The full InChI is InChI=1S/C26H24FN7O3/c1-2-22(36)32-17-7-8-29-20(11-17)23-19(27)5-3-16-12-31-25(34-24(16)23)33-18-4-6-21(30-13-18)26(15-35)14-28-9-10-37-26/h2-8,11-13,28,35H,1,9-10,14-15H2,(H,29,32,36)(H,31,33,34)/t26-/m0/s1.

What are the key properties of N-[2-[7-fluoro-2-[[6-[(2R)-2-(hydroxymethyl)morpholin-2-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?

N-[2-[7-fluoro-2-[[6-[(2R)-2-(hydroxymethyl)morpholin-2-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide has a molecular weight of 501.52 g/mol, XLogP of 2.90, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[7-fluoro-2-[[6-[(2R)-2-(hydroxymethyl)morpholin-2-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide is sourced from PubChem (CID 175012263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).