N-[2-[7-fluoro-2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide

C27H27FN8O — CID 118163104

IUPACN-[2-[7-fluoro-2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccnc(-c2c(F)ccc3cnc(Nc4ccc(NC5CCN(C)CC5)nc4)nc23)c1
InChIInChI=1S/C27H27FN8O/c1-3-24(37)33-19-8-11-29-22(14-19)25-21(28)6-4-17-15-31-27(35-26(17)25)34-20-5-7-23(30-16-20)32-18-9-12-36(2)13-10-18/h3-8,11,14-16,18H,1,9-10,12-13H2,2H3,(H,30,32)(H,29,33,37)(H,31,34,35)
InChIKeyOMFWWIRDYFZLRX-UHFFFAOYSA-N
MW498.57 g/mol
LogP4.60
Rot. Bonds7

About N-[2-[7-fluoro-2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide

N-[2-[7-fluoro-2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide (PubChem CID 118163104) has the molecular formula C27H27FN8O and a molecular weight of 498.57 g/mol. Its IUPAC name is N-[2-[7-fluoro-2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[7-fluoro-2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
PubChem CID118163104
Molecular FormulaC27H27FN8O
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC NameN-[2-[7-fluoro-2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccnc(-c2c(F)ccc3cnc(Nc4ccc(NC5CCN(C)CC5)nc4)nc23)c1
InChIInChI=1S/C27H27FN8O/c1-3-24(37)33-19-8-11-29-22(14-19)25-21(28)6-4-17-15-31-27(35-26(17)25)34-20-5-7-23(30-16-20)32-18-9-12-36(2)13-10-18/h3-8,11,14-16,18H,1,9-10,12-13H2,2H3,(H,30,32)(H,29,33,37)(H,31,34,35)
InChIKeyOMFWWIRDYFZLRX-UHFFFAOYSA-N
XLogP4.60
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?
The IUPAC name of N-[2-[7-fluoro-2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide (CID 118163104) is N-[2-[7-fluoro-2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[2-[7-fluoro-2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[2-[7-fluoro-2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccnc(-c2c(F)ccc3cnc(Nc4ccc(NC5CCN(C)CC5)nc4)nc23)c1.
What is the InChIKey of N-[2-[7-fluoro-2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?
The InChIKey is OMFWWIRDYFZLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O/c1-3-24(37)33-19-8-11-29-22(14-19)25-21(28)6-4-17-15-31-27(35-26(17)25)34-20-5-7-23(30-16-20)32-18-9-12-36(2)13-10-18/h3-8,11,14-16,18H,1,9-10,12-13H2,2H3,(H,30,32)(H,29,33,37)(H,31,34,35).
What are the key properties of N-[2-[7-fluoro-2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?
N-[2-[7-fluoro-2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide has a molecular weight of 498.57 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-fluoro-2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide is sourced from PubChem (CID 118163104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).