1-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione;hydrochloride

C25H30Cl2N6O3 — CID 170961610

IUPAC1-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione;hydrochloride
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)CN(C)CC4=O)cc23)c1CC1CNC[C@H](C)O1.Cl
InChIInChI=1S/C25H29ClN6O3.ClH/c1-15-4-18(26)6-21(20(15)7-19-9-27-8-16(2)35-19)25-22-5-17(11-32(22)29-14-28-25)10-31-23(33)12-30(3)13-24(31)34;/h4-6,11,14,16,19,27H,7-10,12-13H2,1-3H3;1H/t16-,19?;/m0./s1
InChIKeyLGDROKANPPJWPV-IFWFERPOSA-N
MW533.46 g/mol
LogP2.50
Rot. Bonds5

About 1-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione;hydrochloride

1-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione;hydrochloride (PubChem CID 170961610) has the molecular formula C25H30Cl2N6O3 and a molecular weight of 533.46 g/mol. Its IUPAC name is 1-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name1-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione;hydrochloride
PubChem CID170961610
Molecular FormulaC25H30Cl2N6O3
Molecular Weight533.46 g/mol
Exact Mass532.18
IUPAC Name1-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione;hydrochloride
SMILESCc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)CN(C)CC4=O)cc23)c1CC1CNC[C@H](C)O1.Cl
InChIInChI=1S/C25H29ClN6O3.ClH/c1-15-4-18(26)6-21(20(15)7-19-9-27-8-16(2)35-19)25-22-5-17(11-32(22)29-14-28-25)10-31-23(33)12-30(3)13-24(31)34;/h4-6,11,14,16,19,27H,7-10,12-13H2,1-3H3;1H/t16-,19?;/m0./s1
InChIKeyLGDROKANPPJWPV-IFWFERPOSA-N
XLogP2.50
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione;hydrochloride?
The IUPAC name of 1-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione;hydrochloride (CID 170961610) is 1-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione;hydrochloride.
What is the SMILES notation for 1-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione;hydrochloride?
The canonical SMILES for 1-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione;hydrochloride is Cc1cc(Cl)cc(-c2ncnn3cc(CN4C(=O)CN(C)CC4=O)cc23)c1CC1CNC[C@H](C)O1.Cl.
What is the InChIKey of 1-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione;hydrochloride?
The InChIKey is LGDROKANPPJWPV-IFWFERPOSA-N. The full InChI is InChI=1S/C25H29ClN6O3.ClH/c1-15-4-18(26)6-21(20(15)7-19-9-27-8-16(2)35-19)25-22-5-17(11-32(22)29-14-28-25)10-31-23(33)12-30(3)13-24(31)34;/h4-6,11,14,16,19,27H,7-10,12-13H2,1-3H3;1H/t16-,19?;/m0./s1.
What are the key properties of 1-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione;hydrochloride?
1-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione;hydrochloride has a molecular weight of 533.46 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione;hydrochloride is sourced from PubChem (CID 170961610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).