[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone

C23H30F3N7O — CID 155686409

IUPAC[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC1=NC2C(C=C(C(=O)N3CCN(C)CC3)N2C)/C(=N/[C@H](C)c2cc(N)cc(C(F)(F)F)c2)N1
InChIInChI=1S/C23H30F3N7O/c1-13(15-9-16(23(24,25)26)11-17(27)10-15)28-20-18-12-19(32(4)21(18)30-14(2)29-20)22(34)33-7-5-31(3)6-8-33/h9-13,18,21H,5-8,27H2,1-4H3,(H,28,29,30)/t13-,18?,21?/m1/s1
InChIKeyRRVWRWAOZJEZRI-MXTJNLOCSA-N
MW477.54 g/mol
LogP2.31
Rot. Bonds3

About [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone

[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 155686409) has the molecular formula C23H30F3N7O and a molecular weight of 477.54 g/mol. Its IUPAC name is [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID155686409
Molecular FormulaC23H30F3N7O
Molecular Weight477.54 g/mol
Exact Mass477.25
IUPAC Name[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC1=NC2C(C=C(C(=O)N3CCN(C)CC3)N2C)/C(=N/[C@H](C)c2cc(N)cc(C(F)(F)F)c2)N1
InChIInChI=1S/C23H30F3N7O/c1-13(15-9-16(23(24,25)26)11-17(27)10-15)28-20-18-12-19(32(4)21(18)30-14(2)29-20)22(34)33-7-5-31(3)6-8-33/h9-13,18,21H,5-8,27H2,1-4H3,(H,28,29,30)/t13-,18?,21?/m1/s1
InChIKeyRRVWRWAOZJEZRI-MXTJNLOCSA-N
XLogP2.31
TPSA89.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

US11168102, Example 8.
CID 162680082
4-[10-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one
CID 169958526
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-iodopiperazin-1-yl)methanone
CID 155686437
[6-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,5,7-tetrahydropurin-8-yl]-morpholin-4-ylmethanone
CID 155686516
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155686587
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one
CID 155687407
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-1,2,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone
CID 162762954
6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1H-pyrimidin-2-one
CID 163257662
4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one;ethane
CID 163257801
5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-cyclopentyl-7-methylpyrimido[4,5-d]pyrimidin-2-one
CID 163365585
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-6-methyl-3a,5-dihydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 164755051
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-3,7a-dihydrocyclopenta[d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 164755057

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone (CID 155686409) is [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone is CC1=NC2C(C=C(C(=O)N3CCN(C)CC3)N2C)/C(=N/[C@H](C)c2cc(N)cc(C(F)(F)F)c2)N1.
What is the InChIKey of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is RRVWRWAOZJEZRI-MXTJNLOCSA-N. The full InChI is InChI=1S/C23H30F3N7O/c1-13(15-9-16(23(24,25)26)11-17(27)10-15)28-20-18-12-19(32(4)21(18)30-14(2)29-20)22(34)33-7-5-31(3)6-8-33/h9-13,18,21H,5-8,27H2,1-4H3,(H,28,29,30)/t13-,18?,21?/m1/s1.
What are the key properties of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone?
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 477.54 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 155686409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).