N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-6-fluorophenyl]prop-2-enamide

C22H25FN6O — CID 175900649

IUPACN-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-6-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1c(F)cccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIInChI=1S/C22H25FN6O/c1-6-17(30)28-19-15(23)8-7-9-16(19)27-21-24-11-14-10-13(2)26-20(18(14)29-21)25-12-22(3,4)5/h6-11H,1,12H2,2-5H3,(H,25,26)(H,28,30)(H,24,27,29)
InChIKeyWZDYMJILRLSEQN-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.80
Rot. Bonds6

About N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-6-fluorophenyl]prop-2-enamide

N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-6-fluorophenyl]prop-2-enamide (PubChem CID 175900649) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-6-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-6-fluorophenyl]prop-2-enamide
PubChem CID175900649
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC NameN-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-6-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1c(F)cccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIInChI=1S/C22H25FN6O/c1-6-17(30)28-19-15(23)8-7-9-16(19)27-21-24-11-14-10-13(2)26-20(18(14)29-21)25-12-22(3,4)5/h6-11H,1,12H2,2-5H3,(H,25,26)(H,28,30)(H,24,27,29)
InChIKeyWZDYMJILRLSEQN-UHFFFAOYSA-N
XLogP4.80
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-6-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-6-fluorophenyl]prop-2-enamide (CID 175900649) is N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-6-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-6-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-6-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1c(F)cccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1.
What is the InChIKey of N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-6-fluorophenyl]prop-2-enamide?
The InChIKey is WZDYMJILRLSEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-6-17(30)28-19-15(23)8-7-9-16(19)27-21-24-11-14-10-13(2)26-20(18(14)29-21)25-12-22(3,4)5/h6-11H,1,12H2,2-5H3,(H,25,26)(H,28,30)(H,24,27,29).
What are the key properties of N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-6-fluorophenyl]prop-2-enamide?
N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-6-fluorophenyl]prop-2-enamide has a molecular weight of 408.48 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[8-(2,2-dimethylpropylamino)-6-methylpyrido[3,4-d]pyrimidin-2-yl]amino]-6-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 175900649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).