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

C26H24FN7O3 — CID 118162767

IUPACN-[2-[7-fluoro-2-[[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccnc(-c2c(F)ccc3cnc(Nc4ccc(N5CCO[C@H](CO)C5)nc4)nc23)c1
InChIInChI=1S/C26H24FN7O3/c1-2-23(36)31-17-7-8-28-21(11-17)24-20(27)5-3-16-12-30-26(33-25(16)24)32-18-4-6-22(29-13-18)34-9-10-37-19(14-34)15-35/h2-8,11-13,19,35H,1,9-10,14-15H2,(H,28,31,36)(H,30,32,33)/t19-/m0/s1
InChIKeyLUUPPKBZXCXPAA-IBGZPJMESA-N
MW501.52 g/mol
LogP3.29
Rot. Bonds7

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

N-[2-[7-fluoro-2-[[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide (PubChem CID 118162767) has the molecular formula C26H24FN7O3 and a molecular weight of 501.52 g/mol. Its IUPAC name is N-[2-[7-fluoro-2-[[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[7-fluoro-2-[[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
PubChem CID118162767
Molecular FormulaC26H24FN7O3
Molecular Weight501.52 g/mol
Exact Mass501.19
IUPAC NameN-[2-[7-fluoro-2-[[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccnc(-c2c(F)ccc3cnc(Nc4ccc(N5CCO[C@H](CO)C5)nc4)nc23)c1
InChIInChI=1S/C26H24FN7O3/c1-2-23(36)31-17-7-8-28-21(11-17)24-20(27)5-3-16-12-30-26(33-25(16)24)32-18-4-6-22(29-13-18)34-9-10-37-19(14-34)15-35/h2-8,11-13,19,35H,1,9-10,14-15H2,(H,28,31,36)(H,30,32,33)/t19-/m0/s1
InChIKeyLUUPPKBZXCXPAA-IBGZPJMESA-N
XLogP3.29
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[2-[7-fluoro-2-[[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?
The IUPAC name of N-[2-[7-fluoro-2-[[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide (CID 118162767) is N-[2-[7-fluoro-2-[[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[2-[7-fluoro-2-[[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[2-[7-fluoro-2-[[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccnc(-c2c(F)ccc3cnc(Nc4ccc(N5CCO[C@H](CO)C5)nc4)nc23)c1.
What is the InChIKey of N-[2-[7-fluoro-2-[[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?
The InChIKey is LUUPPKBZXCXPAA-IBGZPJMESA-N. The full InChI is InChI=1S/C26H24FN7O3/c1-2-23(36)31-17-7-8-28-21(11-17)24-20(27)5-3-16-12-30-26(33-25(16)24)32-18-4-6-22(29-13-18)34-9-10-37-19(14-34)15-35/h2-8,11-13,19,35H,1,9-10,14-15H2,(H,28,31,36)(H,30,32,33)/t19-/m0/s1.
What are the key properties of N-[2-[7-fluoro-2-[[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?
N-[2-[7-fluoro-2-[[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide has a molecular weight of 501.52 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-fluoro-2-[[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide is sourced from PubChem (CID 118162767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).