2-[amino-[6-[3-ethenyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-4-(1-methylcyclopropyl)oxyaniline

C24H31F3N6O — CID 123191786

IUPAC2-[amino-[6-[3-ethenyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-4-(1-methylcyclopropyl)oxyaniline
SMILESC=CC1CN(c2cc(C(N)c3cc(OC4(C)CC4)ccc3N)ncn2)CCN1CCC(F)(F)F
InChIInChI=1S/C24H31F3N6O/c1-3-16-14-33(11-10-32(16)9-8-24(25,26)27)21-13-20(30-15-31-21)22(29)18-12-17(4-5-19(18)28)34-23(2)6-7-23/h3-5,12-13,15-16,22H,1,6-11,14,28-29H2,2H3
InChIKeyATTLAXNOIJEDCM-UHFFFAOYSA-N
MW476.55 g/mol
LogP3.67
Rot. Bonds8

About 2-[amino-[6-[3-ethenyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-4-(1-methylcyclopropyl)oxyaniline

2-[amino-[6-[3-ethenyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-4-(1-methylcyclopropyl)oxyaniline (PubChem CID 123191786) has the molecular formula C24H31F3N6O and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-[amino-[6-[3-ethenyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-4-(1-methylcyclopropyl)oxyaniline.

Molecular Properties

Compound Name2-[amino-[6-[3-ethenyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-4-(1-methylcyclopropyl)oxyaniline
PubChem CID123191786
Molecular FormulaC24H31F3N6O
Molecular Weight476.55 g/mol
Exact Mass476.25
IUPAC Name2-[amino-[6-[3-ethenyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-4-(1-methylcyclopropyl)oxyaniline
SMILESC=CC1CN(c2cc(C(N)c3cc(OC4(C)CC4)ccc3N)ncn2)CCN1CCC(F)(F)F
InChIInChI=1S/C24H31F3N6O/c1-3-16-14-33(11-10-32(16)9-8-24(25,26)27)21-13-20(30-15-31-21)22(29)18-12-17(4-5-19(18)28)34-23(2)6-7-23/h3-5,12-13,15-16,22H,1,6-11,14,28-29H2,2H3
InChIKeyATTLAXNOIJEDCM-UHFFFAOYSA-N
XLogP3.67
TPSA93.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[6-[2-amino-1-[2-amino-5-(1-methylcyclopropyl)oxyphenyl]ethyl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 130414379
2-[[(2S)-2-ethenyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]-1,3-oxazole
CID 163969210
(Z)-3-ethenylimino-1-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-3-[(3S)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]prop-1-en-1-amine
CID 137174274
5-(1-methylcyclopropyl)oxy-3-[6-[4-(3,3,3-trifluoropropyl)-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-4-yl]-1H-indazole
CID 144695068
2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123660661
2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414414
5-(1-methylcyclopropyl)oxy-3-[6-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]-1H-indazole
CID 90398252
2-[6-[(3R)-4-(1-cyclopropylpropan-2-yl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414266
2-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123882125
3-[4-[[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]propanal
CID 165136959
2-[6-[4-(2-fluoroethyl)-3-methylidenepiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414527
[[2-amino-5-(1-methylcyclopropyl)oxyphenyl]-[6-[2-(methoxymethyl)morpholin-4-yl]pyrimidin-4-yl]methylidene]azanium
CID 144697394

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[6-[3-ethenyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-4-(1-methylcyclopropyl)oxyaniline?
The IUPAC name of 2-[amino-[6-[3-ethenyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-4-(1-methylcyclopropyl)oxyaniline (CID 123191786) is 2-[amino-[6-[3-ethenyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-4-(1-methylcyclopropyl)oxyaniline.
What is the SMILES notation for 2-[amino-[6-[3-ethenyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-4-(1-methylcyclopropyl)oxyaniline?
The canonical SMILES for 2-[amino-[6-[3-ethenyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-4-(1-methylcyclopropyl)oxyaniline is C=CC1CN(c2cc(C(N)c3cc(OC4(C)CC4)ccc3N)ncn2)CCN1CCC(F)(F)F.
What is the InChIKey of 2-[amino-[6-[3-ethenyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-4-(1-methylcyclopropyl)oxyaniline?
The InChIKey is ATTLAXNOIJEDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O/c1-3-16-14-33(11-10-32(16)9-8-24(25,26)27)21-13-20(30-15-31-21)22(29)18-12-17(4-5-19(18)28)34-23(2)6-7-23/h3-5,12-13,15-16,22H,1,6-11,14,28-29H2,2H3.
What are the key properties of 2-[amino-[6-[3-ethenyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-4-(1-methylcyclopropyl)oxyaniline?
2-[amino-[6-[3-ethenyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-4-(1-methylcyclopropyl)oxyaniline has a molecular weight of 476.55 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[6-[3-ethenyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrimidin-4-yl]methyl]-4-(1-methylcyclopropyl)oxyaniline is sourced from PubChem (CID 123191786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).