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

C27H32N10O — CID 90344688

IUPAC4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[(3-hydroxyphenyl)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(O)c4)[C@@H](C)C3)c12
InChIInChI=1S/C27H32N10O/c1-16-8-9-37-23(16)27(33-25(34-37)19(4)32-26-22(11-28)24(29)30-15-31-26)35-12-17(2)36(18(3)13-35)14-20-6-5-7-21(38)10-20/h5-10,15,17-19,38H,12-14H2,1-4H3,(H3,29,30,31,32)/t17-,18+,19-/m0/s1
InChIKeyFGHCAEVMYXTRRH-OTWHNJEPSA-N
MW512.62 g/mol
LogP3.26
Rot. Bonds6

About 4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[(3-hydroxyphenyl)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-hydroxyphenyl)methyl]-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 90344688) has the molecular formula C27H32N10O and a molecular weight of 512.62 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[(3-hydroxyphenyl)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-hydroxyphenyl)methyl]-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID90344688
Molecular FormulaC27H32N10O
Molecular Weight512.62 g/mol
Exact Mass512.28
IUPAC Name4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[(3-hydroxyphenyl)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(O)c4)[C@@H](C)C3)c12
InChIInChI=1S/C27H32N10O/c1-16-8-9-37-23(16)27(33-25(34-37)19(4)32-26-22(11-28)24(29)30-15-31-26)35-12-17(2)36(18(3)13-35)14-20-6-5-7-21(38)10-20/h5-10,15,17-19,38H,12-14H2,1-4H3,(H3,29,30,31,32)/t17-,18+,19-/m0/s1
InChIKeyFGHCAEVMYXTRRH-OTWHNJEPSA-N
XLogP3.26
TPSA144.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[(3-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)methyl]-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 90344688) is 4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[(3-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)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(O)c4)[C@@H](C)C3)c12.
What is the InChIKey of 4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[(3-hydroxyphenyl)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 FGHCAEVMYXTRRH-OTWHNJEPSA-N. The full InChI is InChI=1S/C27H32N10O/c1-16-8-9-37-23(16)27(33-25(34-37)19(4)32-26-22(11-28)24(29)30-15-31-26)35-12-17(2)36(18(3)13-35)14-20-6-5-7-21(38)10-20/h5-10,15,17-19,38H,12-14H2,1-4H3,(H3,29,30,31,32)/t17-,18+,19-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[(3-hydroxyphenyl)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-hydroxyphenyl)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 512.62 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[4-[(3S,5R)-4-[(3-hydroxyphenyl)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 90344688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).