[(2S)-1-[7-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

C31H41N9O4 — CID 137363153

IUPAC[(2S)-1-[7-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4c(CN5CCN(C6CC6)CC5)ccc34)c2)cc(OC)c1OC
InChIInChI=1S/C31H41N9O4/c1-42-26-15-24(16-27(43-2)29(26)44-3)38-18-28(32-20-38)33-30-25-9-8-22(17-36-11-13-37(14-12-36)21-6-7-21)40(25)35-31(34-30)39-10-4-5-23(39)19-41/h8-9,15-16,18,20-21,23,41H,4-7,10-14,17,19H2,1-3H3,(H,33,34,35)/t23-/m0/s1
InChIKeyIDNUHBVJMMGIEG-QHCPKHFHSA-N
MW603.73 g/mol
LogP2.93
Rot. Bonds11

About [(2S)-1-[7-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[7-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363153) has the molecular formula C31H41N9O4 and a molecular weight of 603.73 g/mol. Its IUPAC name is [(2S)-1-[7-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[7-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID137363153
Molecular FormulaC31H41N9O4
Molecular Weight603.73 g/mol
Exact Mass603.33
IUPAC Name[(2S)-1-[7-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4c(CN5CCN(C6CC6)CC5)ccc34)c2)cc(OC)c1OC
InChIInChI=1S/C31H41N9O4/c1-42-26-15-24(16-27(43-2)29(26)44-3)38-18-28(32-20-38)33-30-25-9-8-22(17-36-11-13-37(14-12-36)21-6-7-21)40(25)35-31(34-30)39-10-4-5-23(39)19-41/h8-9,15-16,18,20-21,23,41H,4-7,10-14,17,19H2,1-3H3,(H,33,34,35)/t23-/m0/s1
InChIKeyIDNUHBVJMMGIEG-QHCPKHFHSA-N
XLogP2.93
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.73
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze [(2S)-1-[7-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[7-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 137363153) is [(2S)-1-[7-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[7-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[7-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4c(CN5CCN(C6CC6)CC5)ccc34)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[7-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is IDNUHBVJMMGIEG-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H41N9O4/c1-42-26-15-24(16-27(43-2)29(26)44-3)38-18-28(32-20-38)33-30-25-9-8-22(17-36-11-13-37(14-12-36)21-6-7-21)40(25)35-31(34-30)39-10-4-5-23(39)19-41/h8-9,15-16,18,20-21,23,41H,4-7,10-14,17,19H2,1-3H3,(H,33,34,35)/t23-/m0/s1.
What are the key properties of [(2S)-1-[7-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[7-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 603.73 g/mol, XLogP of 2.93, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[7-[(4-cyclopropylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).