4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C31H41N11O — CID 90345147

IUPAC4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1ccn2nc([C@H](C)Nc3ncnc(N)c3C#N)nc(N3C[C@@H](C)N(Cc4cccc(OCCN(C)C)c4)[C@@H](C)C3)c12
InChIInChI=1S/C31H41N11O/c1-20-10-11-42-27(20)31(37-29(38-42)23(4)36-30-26(15-32)28(33)34-19-35-30)40-16-21(2)41(22(3)17-40)18-24-8-7-9-25(14-24)43-13-12-39(5)6/h7-11,14,19,21-23H,12-13,16-18H2,1-6H3,(H3,33,34,35,36)/t21-,22+,23-/m0/s1
InChIKeyOPHNEGDUDXVRJS-ZRBLBEILSA-N
MW583.75 g/mol
LogP3.49
Rot. Bonds10

About 4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 90345147) has the molecular formula C31H41N11O and a molecular weight of 583.75 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID90345147
Molecular FormulaC31H41N11O
Molecular Weight583.75 g/mol
Exact Mass583.35
IUPAC Name4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1ccn2nc([C@H](C)Nc3ncnc(N)c3C#N)nc(N3C[C@@H](C)N(Cc4cccc(OCCN(C)C)c4)[C@@H](C)C3)c12
InChIInChI=1S/C31H41N11O/c1-20-10-11-42-27(20)31(37-29(38-42)23(4)36-30-26(15-32)28(33)34-19-35-30)40-16-21(2)41(22(3)17-40)18-24-8-7-9-25(14-24)43-13-12-39(5)6/h7-11,14,19,21-23H,12-13,16-18H2,1-6H3,(H3,33,34,35,36)/t21-,22+,23-/m0/s1
InChIKeyOPHNEGDUDXVRJS-ZRBLBEILSA-N
XLogP3.49
TPSA136.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.75
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 90345147) is 4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3C#N)nc(N3C[C@@H](C)N(Cc4cccc(OCCN(C)C)c4)[C@@H](C)C3)c12.
What is the InChIKey of 4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is OPHNEGDUDXVRJS-ZRBLBEILSA-N. The full InChI is InChI=1S/C31H41N11O/c1-20-10-11-42-27(20)31(37-29(38-42)23(4)36-30-26(15-32)28(33)34-19-35-30)40-16-21(2)41(22(3)17-40)18-24-8-7-9-25(14-24)43-13-12-39(5)6/h7-11,14,19,21-23H,12-13,16-18H2,1-6H3,(H3,33,34,35,36)/t21-,22+,23-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 583.75 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90345147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).