4-[2-[[(2S)-butan-2-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C21H30N4O2 — CID 138544543

IUPAC4-[2-[[(2S)-butan-2-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCC[C@H](C)Nc1ncc2c(C3=CCOCC3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C21H30N4O2/c1-3-14(2)23-21-22-13-20-18(15-8-10-27-11-9-15)12-19(25(20)24-21)16-4-6-17(26)7-5-16/h8,12-14,16-17,26H,3-7,9-11H2,1-2H3,(H,23,24)/t14-,16?,17?/m0/s1
InChIKeyINJOUQKYLBLVEK-OOHWJJMZSA-N
MW370.50 g/mol
LogP3.76
Rot. Bonds5

About 4-[2-[[(2S)-butan-2-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[2-[[(2S)-butan-2-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 138544543) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 4-[2-[[(2S)-butan-2-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[[(2S)-butan-2-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID138544543
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name4-[2-[[(2S)-butan-2-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCC[C@H](C)Nc1ncc2c(C3=CCOCC3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C21H30N4O2/c1-3-14(2)23-21-22-13-20-18(15-8-10-27-11-9-15)12-19(25(20)24-21)16-4-6-17(26)7-5-16/h8,12-14,16-17,26H,3-7,9-11H2,1-2H3,(H,23,24)/t14-,16?,17?/m0/s1
InChIKeyINJOUQKYLBLVEK-OOHWJJMZSA-N
XLogP3.76
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-[[(2S)-butan-2-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol with MolForge

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Related Compounds

[4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohex-3-en-1-yl]-morpholin-4-ylmethanone;bis(4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol)
CID 158794457
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(1-morpholin-4-ylethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178755
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178586
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(trimethylsilylmethyl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 142557047
4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 158234481
4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 138544402
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
4-[2-(heptan-2-ylamino)-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 138544222
4-[2-[[(2S)-butan-2-yl]amino]-5-(5-methylsulfonyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexane-1-carboxylic acid;1-[4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohex-3-en-1-yl]ethanone
CID 159690562
4-[5-bromo-2-(4-methoxybutan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 138553737
4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178577
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[6-(piperidin-1-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 158609380

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-butan-2-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-[[(2S)-butan-2-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 138544543) is 4-[2-[[(2S)-butan-2-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-[[(2S)-butan-2-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-[[(2S)-butan-2-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is CC[C@H](C)Nc1ncc2c(C3=CCOCC3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[2-[[(2S)-butan-2-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is INJOUQKYLBLVEK-OOHWJJMZSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-3-14(2)23-21-22-13-20-18(15-8-10-27-11-9-15)12-19(25(20)24-21)16-4-6-17(26)7-5-16/h8,12-14,16-17,26H,3-7,9-11H2,1-2H3,(H,23,24)/t14-,16?,17?/m0/s1.
What are the key properties of 4-[2-[[(2S)-butan-2-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[2-[[(2S)-butan-2-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 370.50 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-butan-2-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 138544543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).