1-[4-[[4-amino-5-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one

C22H22F3N5O — CID 162657407

IUPAC1-[4-[[4-amino-5-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Cn2cc(-c3ccc(C(F)(F)F)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C22H22F3N5O/c1-2-18(31)29-9-7-14(8-10-29)11-30-12-17(19-20(26)27-13-28-21(19)30)15-3-5-16(6-4-15)22(23,24)25/h2-6,12-14H,1,7-11H2,(H2,26,27,28)
InChIKeyZKACYHGVYYREIN-UHFFFAOYSA-N
MW429.45 g/mol
LogP4.12
Rot. Bonds4

About 1-[4-[[4-amino-5-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[[4-amino-5-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 162657407) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is 1-[4-[[4-amino-5-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[4-amino-5-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID162657407
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name1-[4-[[4-amino-5-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Cn2cc(-c3ccc(C(F)(F)F)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C22H22F3N5O/c1-2-18(31)29-9-7-14(8-10-29)11-30-12-17(19-20(26)27-13-28-21(19)30)15-3-5-16(6-4-15)22(23,24)25/h2-6,12-14H,1,7-11H2,(H2,26,27,28)
InChIKeyZKACYHGVYYREIN-UHFFFAOYSA-N
XLogP4.12
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 162674539
1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 118519689
1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167535153
1-[4-[5-[4-amino-3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
CID 166627588
1-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]piperidin-1-yl]prop-2-en-1-one
CID 171093201
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 118401342
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 118401502
1-[(3S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162728756
1-[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 175353197
1-[4-[[[6-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 86721779
4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90162877
1-pyrrolidin-1-ylprop-2-en-1-one;[4-(trifluoromethyl)phenyl]methanamine
CID 155732722

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-amino-5-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[4-amino-5-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one (CID 162657407) is 1-[4-[[4-amino-5-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[4-amino-5-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[4-amino-5-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Cn2cc(-c3ccc(C(F)(F)F)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[[4-amino-5-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is ZKACYHGVYYREIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O/c1-2-18(31)29-9-7-14(8-10-29)11-30-12-17(19-20(26)27-13-28-21(19)30)15-3-5-16(6-4-15)22(23,24)25/h2-6,12-14H,1,7-11H2,(H2,26,27,28).
What are the key properties of 1-[4-[[4-amino-5-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[[4-amino-5-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 429.45 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-amino-5-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162657407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).