2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one

C28H42N8O3 — CID 155178883

IUPAC2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCOC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCN(C)CC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C28H42N8O3/c1-19(18-39-5)31-27-29-16-25-23(14-24(36(25)32-27)20-6-8-22(37)9-7-20)21-15-30-35(17-21)28(2,3)26(38)34-12-10-33(4)11-13-34/h14-17,19-20,22,37H,6-13,18H2,1-5H3,(H,31,32)/t19-,20?,22?/m0/s1
InChIKeyOQNDCXFOXVFTBI-YMISUZCDSA-N
MW538.70 g/mol
LogP2.57
Rot. Bonds8

About 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one

2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 155178883) has the molecular formula C28H42N8O3 and a molecular weight of 538.70 g/mol. Its IUPAC name is 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID155178883
Molecular FormulaC28H42N8O3
Molecular Weight538.70 g/mol
Exact Mass538.34
IUPAC Name2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCOC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCN(C)CC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C28H42N8O3/c1-19(18-39-5)31-27-29-16-25-23(14-24(36(25)32-27)20-6-8-22(37)9-7-20)21-15-30-35(17-21)28(2,3)26(38)34-12-10-33(4)11-13-34/h14-17,19-20,22,37H,6-13,18H2,1-5H3,(H,31,32)/t19-,20?,22?/m0/s1
InChIKeyOQNDCXFOXVFTBI-YMISUZCDSA-N
XLogP2.57
TPSA113.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.70
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one with MolForge

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Related Compounds

2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
CID 155178598
2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-N-methylacetamide
CID 155178768
2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-[(3S)-3-methylpyrrolidin-1-yl]propan-1-one;bis(4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-methylcyclohexan-1-ol)
CID 157416607
1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-N-propan-2-ylcyclopropane-1-carboxamide
CID 156683822
2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-piperidin-1-ylpropan-1-one;4-[5-[6-(imino-methyl-methylidene-λ6-sulfanyl)-3-pyridinyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 159288082
tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate;1-(2,2-dimethylmorpholin-4-yl)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one
CID 158728346
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178869
5-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]-1-methylpyridin-2-one
CID 155178818
(3S,3aR,6R,6aR)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 155178858
[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone
CID 161125756
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178659
4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 138544402

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one (CID 155178883) is 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one is COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCN(C)CC4)c3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is OQNDCXFOXVFTBI-YMISUZCDSA-N. The full InChI is InChI=1S/C28H42N8O3/c1-19(18-39-5)31-27-29-16-25-23(14-24(36(25)32-27)20-6-8-22(37)9-7-20)21-15-30-35(17-21)28(2,3)26(38)34-12-10-33(4)11-13-34/h14-17,19-20,22,37H,6-13,18H2,1-5H3,(H,31,32)/t19-,20?,22?/m0/s1.
What are the key properties of 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one?
2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 538.70 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 155178883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).