1-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrrolidin-2-one

C20H29N5O2 — CID 163646489

IUPAC1-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrrolidin-2-one
SMILESCC[C@H](C)Nc1ncc2c(N3CCCC3=O)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C20H29N5O2/c1-3-13(2)22-20-21-12-18-17(24-10-4-5-19(24)27)11-16(25(18)23-20)14-6-8-15(26)9-7-14/h11-15,26H,3-10H2,1-2H3,(H,22,23)/t13-,14?,15?/m0/s1
InChIKeyIIQOJUCMNHEZQJ-NFOMZHRRSA-N
MW371.49 g/mol
LogP3.09
Rot. Bonds5

About 1-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrrolidin-2-one

1-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrrolidin-2-one (PubChem CID 163646489) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 1-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrrolidin-2-one
PubChem CID163646489
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name1-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrrolidin-2-one
SMILESCC[C@H](C)Nc1ncc2c(N3CCCC3=O)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C20H29N5O2/c1-3-13(2)22-20-21-12-18-17(24-10-4-5-19(24)27)11-16(25(18)23-20)14-6-8-15(26)9-7-14/h11-15,26H,3-10H2,1-2H3,(H,22,23)/t13-,14?,15?/m0/s1
InChIKeyIIQOJUCMNHEZQJ-NFOMZHRRSA-N
XLogP3.09
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrrolidin-2-one (CID 163646489) is 1-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrrolidin-2-one is CC[C@H](C)Nc1ncc2c(N3CCCC3=O)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 1-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrrolidin-2-one?
The InChIKey is IIQOJUCMNHEZQJ-NFOMZHRRSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-3-13(2)22-20-21-12-18-17(24-10-4-5-19(24)27)11-16(25(18)23-20)14-6-8-15(26)9-7-14/h11-15,26H,3-10H2,1-2H3,(H,22,23)/t13-,14?,15?/m0/s1.
What are the key properties of 1-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrrolidin-2-one?
1-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrrolidin-2-one has a molecular weight of 371.49 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2S)-butan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 163646489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).