N-[4-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C22H23N7O2 — CID 155757301

IUPACN-[4-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Nc2nc(Nc3cnn(C)c3)ncc2C2=CCOCC2)cc1
InChIInChI=1S/C22H23N7O2/c1-3-20(30)25-16-4-6-17(7-5-16)26-21-19(15-8-10-31-11-9-15)13-23-22(28-21)27-18-12-24-29(2)14-18/h3-8,12-14H,1,9-11H2,2H3,(H,25,30)(H2,23,26,27,28)
InChIKeyMLBYRPALVCIYIK-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.63
Rot. Bonds7

About N-[4-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[4-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 155757301) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[4-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID155757301
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC NameN-[4-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Nc2nc(Nc3cnn(C)c3)ncc2C2=CCOCC2)cc1
InChIInChI=1S/C22H23N7O2/c1-3-20(30)25-16-4-6-17(7-5-16)26-21-19(15-8-10-31-11-9-15)13-23-22(28-21)27-18-12-24-29(2)14-18/h3-8,12-14H,1,9-11H2,2H3,(H,25,30)(H2,23,26,27,28)
InChIKeyMLBYRPALVCIYIK-UHFFFAOYSA-N
XLogP3.63
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.63
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-[4-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 155757301) is N-[4-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Nc2nc(Nc3cnn(C)c3)ncc2C2=CCOCC2)cc1.
What is the InChIKey of N-[4-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is MLBYRPALVCIYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-3-20(30)25-16-4-6-17(7-5-16)26-21-19(15-8-10-31-11-9-15)13-23-22(28-21)27-18-12-24-29(2)14-18/h3-8,12-14H,1,9-11H2,2H3,(H,25,30)(H2,23,26,27,28).
What are the key properties of N-[4-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[4-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 417.47 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 155757301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).