N-[2-[[2-[[(1S)-3-acetylcyclohexyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

C22H27N5O2 — CID 129129610

IUPACN-[2-[[2-[[(1S)-3-acetylcyclohexyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(N[C@H]2CCCC(C(C)=O)C2)ncc1C
InChIInChI=1S/C22H27N5O2/c1-4-20(29)25-18-10-5-6-11-19(18)26-21-14(2)13-23-22(27-21)24-17-9-7-8-16(12-17)15(3)28/h4-6,10-11,13,16-17H,1,7-9,12H2,2-3H3,(H,25,29)(H2,23,24,26,27)/t16?,17-/m0/s1
InChIKeyMPSZLDJWNKOJDZ-DJNXLDHESA-N
MW393.49 g/mol
LogP4.21
Rot. Bonds7

About N-[2-[[2-[[(1S)-3-acetylcyclohexyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[[2-[[(1S)-3-acetylcyclohexyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 129129610) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[2-[[2-[[(1S)-3-acetylcyclohexyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[2-[[(1S)-3-acetylcyclohexyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID129129610
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC NameN-[2-[[2-[[(1S)-3-acetylcyclohexyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(N[C@H]2CCCC(C(C)=O)C2)ncc1C
InChIInChI=1S/C22H27N5O2/c1-4-20(29)25-18-10-5-6-11-19(18)26-21-14(2)13-23-22(27-21)24-17-9-7-8-16(12-17)15(3)28/h4-6,10-11,13,16-17H,1,7-9,12H2,2-3H3,(H,25,29)(H2,23,24,26,27)/t16?,17-/m0/s1
InChIKeyMPSZLDJWNKOJDZ-DJNXLDHESA-N
XLogP4.21
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.21
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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Related Compounds

N-[2-[[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 154402660
N-[2-[[2-[[(1S)-3-(2-hydroxyacetyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118967168
3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxyethoxy)cyclohexane-1-carboxamide
CID 90331572
3-[[5-chloro-4-[4-fluoro-2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 90331578
N-[2-[[5-chloro-2-[(1-formylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90331002
N-[2-[[5-chloro-2-[[(3S)-1-(1-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 146516005
3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
CID 90330684
N-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90331211
3-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-N-methoxycyclohexane-1-carboxamide
CID 161462350
cis-(1R,3S)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-chloropyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 90331174
cis-(1S,3R)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 140649822
N-[2-[[2-[acetyl(piperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90333769

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[(1S)-3-acetylcyclohexyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[2-[[(1S)-3-acetylcyclohexyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 129129610) is N-[2-[[2-[[(1S)-3-acetylcyclohexyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[2-[[(1S)-3-acetylcyclohexyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[2-[[(1S)-3-acetylcyclohexyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1nc(N[C@H]2CCCC(C(C)=O)C2)ncc1C.
What is the InChIKey of N-[2-[[2-[[(1S)-3-acetylcyclohexyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is MPSZLDJWNKOJDZ-DJNXLDHESA-N. The full InChI is InChI=1S/C22H27N5O2/c1-4-20(29)25-18-10-5-6-11-19(18)26-21-14(2)13-23-22(27-21)24-17-9-7-8-16(12-17)15(3)28/h4-6,10-11,13,16-17H,1,7-9,12H2,2-3H3,(H,25,29)(H2,23,24,26,27)/t16?,17-/m0/s1.
What are the key properties of N-[2-[[2-[[(1S)-3-acetylcyclohexyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2-[[2-[[(1S)-3-acetylcyclohexyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 393.49 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[(1S)-3-acetylcyclohexyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 129129610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).