N-[3-[2-amino-4-[[(1R)-1-phenylethyl]amino]-3-pyridinyl]phenyl]prop-2-enamide

C22H22N4O — CID 90209235

IUPACN-[3-[2-amino-4-[[(1R)-1-phenylethyl]amino]-3-pyridinyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(N[C@H](C)c3ccccc3)ccnc2N)c1
InChIInChI=1S/C22H22N4O/c1-3-20(27)26-18-11-7-10-17(14-18)21-19(12-13-24-22(21)23)25-15(2)16-8-5-4-6-9-16/h3-15H,1H2,2H3,(H,26,27)(H3,23,24,25)/t15-/m1/s1
InChIKeyCDQBZIIGIMNBHD-OAHLLOKOSA-N
MW358.45 g/mol
LogP4.63
Rot. Bonds6

About N-[3-[2-amino-4-[[(1R)-1-phenylethyl]amino]-3-pyridinyl]phenyl]prop-2-enamide

N-[3-[2-amino-4-[[(1R)-1-phenylethyl]amino]-3-pyridinyl]phenyl]prop-2-enamide (PubChem CID 90209235) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is N-[3-[2-amino-4-[[(1R)-1-phenylethyl]amino]-3-pyridinyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-amino-4-[[(1R)-1-phenylethyl]amino]-3-pyridinyl]phenyl]prop-2-enamide
PubChem CID90209235
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC NameN-[3-[2-amino-4-[[(1R)-1-phenylethyl]amino]-3-pyridinyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(N[C@H](C)c3ccccc3)ccnc2N)c1
InChIInChI=1S/C22H22N4O/c1-3-20(27)26-18-11-7-10-17(14-18)21-19(12-13-24-22(21)23)25-15(2)16-8-5-4-6-9-16/h3-15H,1H2,2H3,(H,26,27)(H3,23,24,25)/t15-/m1/s1
InChIKeyCDQBZIIGIMNBHD-OAHLLOKOSA-N
XLogP4.63
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-amino-4-(4-phenoxycyclohexa-1,5-dien-1-yl)oxy-3-pyridinyl]phenyl]prop-2-enamide
CID 123813703
N-[3-[hydroxy(phenyl)methyl]phenyl]prop-2-enamide
CID 139541646
3-amino-N-[3-chloro-4-[[(1S)-1-phenylethyl]amino]phenyl]pyrazine-2-carboxamide
CID 52763720
N-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide
CID 131876477
N-[3-[amino-(2-amino-4-phenylphenyl)methyl]phenyl]prop-2-enamide
CID 153372527
N-[3-(4-methylphenyl)phenyl]prop-2-enamide
CID 166431632
[(2S)-2-phenyl-2-[[6-phenyl-5-[3-(prop-2-enoylamino)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl] prop-2-enoate
CID 59322656
N-[3-(1-phenylethylamino)phenyl]acetamide
CID 43178472
3-N-[(1R)-1-phenylethyl]pyrazine-2,3-diamine
CID 66699794
3-N-(1-phenylethyl)pyrazine-2,3-diamine
CID 66699795
N-[3-(1-methyltriazol-4-yl)phenyl]prop-2-enamide
CID 139018846
N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 90190210

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-4-[[(1R)-1-phenylethyl]amino]-3-pyridinyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-amino-4-[[(1R)-1-phenylethyl]amino]-3-pyridinyl]phenyl]prop-2-enamide (CID 90209235) is N-[3-[2-amino-4-[[(1R)-1-phenylethyl]amino]-3-pyridinyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-amino-4-[[(1R)-1-phenylethyl]amino]-3-pyridinyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-amino-4-[[(1R)-1-phenylethyl]amino]-3-pyridinyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2c(N[C@H](C)c3ccccc3)ccnc2N)c1.
What is the InChIKey of N-[3-[2-amino-4-[[(1R)-1-phenylethyl]amino]-3-pyridinyl]phenyl]prop-2-enamide?
The InChIKey is CDQBZIIGIMNBHD-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N4O/c1-3-20(27)26-18-11-7-10-17(14-18)21-19(12-13-24-22(21)23)25-15(2)16-8-5-4-6-9-16/h3-15H,1H2,2H3,(H,26,27)(H3,23,24,25)/t15-/m1/s1.
What are the key properties of N-[3-[2-amino-4-[[(1R)-1-phenylethyl]amino]-3-pyridinyl]phenyl]prop-2-enamide?
N-[3-[2-amino-4-[[(1R)-1-phenylethyl]amino]-3-pyridinyl]phenyl]prop-2-enamide has a molecular weight of 358.45 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-4-[[(1R)-1-phenylethyl]amino]-3-pyridinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 90209235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).