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

C27H25FN6O3 — CID 175013636

IUPACN-[2-[7-fluoro-2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccnc(-c2c(F)ccc3cnc(Nc4ccc([C@]5(CO)CNCCO5)cc4)nc23)c1
InChIInChI=1S/C27H25FN6O3/c1-2-23(36)32-20-9-10-30-22(13-20)24-21(28)8-3-17-14-31-26(34-25(17)24)33-19-6-4-18(5-7-19)27(16-35)15-29-11-12-37-27/h2-10,13-14,29,35H,1,11-12,15-16H2,(H,30,32,36)(H,31,33,34)/t27-/m1/s1
InChIKeyIDXWAAKJEIAWLD-HHHXNRCGSA-N
MW500.53 g/mol
LogP3.51
Rot. Bonds7

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

N-[2-[7-fluoro-2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide (PubChem CID 175013636) has the molecular formula C27H25FN6O3 and a molecular weight of 500.53 g/mol. Its IUPAC name is N-[2-[7-fluoro-2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[7-fluoro-2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
PubChem CID175013636
Molecular FormulaC27H25FN6O3
Molecular Weight500.53 g/mol
Exact Mass500.20
IUPAC NameN-[2-[7-fluoro-2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccnc(-c2c(F)ccc3cnc(Nc4ccc([C@]5(CO)CNCCO5)cc4)nc23)c1
InChIInChI=1S/C27H25FN6O3/c1-2-23(36)32-20-9-10-30-22(13-20)24-21(28)8-3-17-14-31-26(34-25(17)24)33-19-6-4-18(5-7-19)27(16-35)15-29-11-12-37-27/h2-10,13-14,29,35H,1,11-12,15-16H2,(H,30,32,36)(H,31,33,34)/t27-/m1/s1
InChIKeyIDXWAAKJEIAWLD-HHHXNRCGSA-N
XLogP3.51
TPSA121.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
N-[2-[2-[4-[2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 175010659
N-[3-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 175010337
N-[2-[7-fluoro-2-[(6-morpholin-2-yl-3-pyridinyl)amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 175012176
N-[2-[7-fluoro-2-(4-morpholin-4-ylanilino)quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 118162939
N-[3-[2-[[6-[(2S)-2-(aminomethyl)morpholin-2-yl]-3-pyridinyl]amino]-7-fluoroquinazolin-8-yl]phenyl]prop-2-enamide
CID 175013130
N-[3-[2-[4-[(2S)-2-(aminomethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 175012118
N-[2-[7-fluoro-2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 118163104
N-[2-[2-[4-[2-(aminomethyl)morpholin-2-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 175010452
N-[2-[2-[[6-[(2S)-2-(aminomethyl)morpholin-2-yl]-2-methoxy-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 175010800
N-[3-[2-[[6-[(2S)-3-(aminomethyl)morpholin-2-yl]-3-pyridinyl]amino]-7-fluoroquinazolin-8-yl]phenyl]prop-2-enamide
CID 175011522
N-[2-[7-chloro-2-[(2-methoxy-6-morpholin-2-yl-3-pyridinyl)amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 175030936

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-fluoro-2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?
The IUPAC name of N-[2-[7-fluoro-2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide (CID 175013636) is N-[2-[7-fluoro-2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[2-[7-fluoro-2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[2-[7-fluoro-2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccnc(-c2c(F)ccc3cnc(Nc4ccc([C@]5(CO)CNCCO5)cc4)nc23)c1.
What is the InChIKey of N-[2-[7-fluoro-2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?
The InChIKey is IDXWAAKJEIAWLD-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H25FN6O3/c1-2-23(36)32-20-9-10-30-22(13-20)24-21(28)8-3-17-14-31-26(34-25(17)24)33-19-6-4-18(5-7-19)27(16-35)15-29-11-12-37-27/h2-10,13-14,29,35H,1,11-12,15-16H2,(H,30,32,36)(H,31,33,34)/t27-/m1/s1.
What are the key properties of N-[2-[7-fluoro-2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?
N-[2-[7-fluoro-2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide has a molecular weight of 500.53 g/mol, XLogP of 3.51, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-fluoro-2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide is sourced from PubChem (CID 175013636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).