1-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propan-2-ylurea;1-[(2R,6S)-4-[4-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone

C46H61N19O3 — CID 158129648

IUPAC1-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propan-2-ylurea;1-[(2R,6S)-4-[4-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone
SMILESCC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(N)cc4)nc3N)ccn2)C[C@@H]1C.CC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(NC(=O)NC(C)C)cc4)nc3N)ccn2)C[C@@H]1C
InChIInChI=1S/C25H34N10O2.C21H27N9O/c1-15(2)28-25(37)30-20-8-6-19(7-9-20)29-24-31-23(26)35(32-24)21-10-11-27-22(12-21)33-13-16(3)34(18(5)36)17(4)14-33;1-13-11-28(12-14(2)29(13)15(3)31)19-10-18(8-9-24-19)30-20(23)26-21(27-30)25-17-6-4-16(22)5-7-17/h6-12,15-17H,13-14H2,1-5H3,(H2,28,30,37)(H3,26,29,31,32);4-10,13-14H,11-12,22H2,1-3H3,(H3,23,25,26,27)/t16-,17+;13-,14+
InChIKeyFSPOVXGUQYDAHS-WGUHWDRBSA-N
MW928.12 g/mol
LogP4.98
Rot. Bonds10

About 1-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propan-2-ylurea;1-[(2R,6S)-4-[4-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone

1-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propan-2-ylurea;1-[(2R,6S)-4-[4-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone (PubChem CID 158129648) has the molecular formula C46H61N19O3 and a molecular weight of 928.12 g/mol. Its IUPAC name is 1-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propan-2-ylurea;1-[(2R,6S)-4-[4-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propan-2-ylurea;1-[(2R,6S)-4-[4-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone
PubChem CID158129648
Molecular FormulaC46H61N19O3
Molecular Weight928.12 g/mol
Exact Mass927.52
IUPAC Name1-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propan-2-ylurea;1-[(2R,6S)-4-[4-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone
SMILESCC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(N)cc4)nc3N)ccn2)C[C@@H]1C.CC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(NC(=O)NC(C)C)cc4)nc3N)ccn2)C[C@@H]1C
InChIInChI=1S/C25H34N10O2.C21H27N9O/c1-15(2)28-25(37)30-20-8-6-19(7-9-20)29-24-31-23(26)35(32-24)21-10-11-27-22(12-21)33-13-16(3)34(18(5)36)17(4)14-33;1-13-11-28(12-14(2)29(13)15(3)31)19-10-18(8-9-24-19)30-20(23)26-21(27-30)25-17-6-4-16(22)5-7-17/h6-12,15-17H,13-14H2,1-5H3,(H2,28,30,37)(H3,26,29,31,32);4-10,13-14H,11-12,22H2,1-3H3,(H3,23,25,26,27)/t16-,17+;13-,14+
InChIKeyFSPOVXGUQYDAHS-WGUHWDRBSA-N
XLogP4.98
TPSA277.55 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.12
LogP ≤ 54.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propan-2-ylurea;1-[(2R,6S)-4-[4-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propan-2-ylurea;1-[(2R,6S)-4-[4-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propan-2-ylurea;1-[(2R,6S)-4-[4-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone (CID 158129648) is 1-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propan-2-ylurea;1-[(2R,6S)-4-[4-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propan-2-ylurea;1-[(2R,6S)-4-[4-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propan-2-ylurea;1-[(2R,6S)-4-[4-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone is CC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(N)cc4)nc3N)ccn2)C[C@@H]1C.CC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(NC(=O)NC(C)C)cc4)nc3N)ccn2)C[C@@H]1C.
What is the InChIKey of 1-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propan-2-ylurea;1-[(2R,6S)-4-[4-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone?
The InChIKey is FSPOVXGUQYDAHS-WGUHWDRBSA-N. The full InChI is InChI=1S/C25H34N10O2.C21H27N9O/c1-15(2)28-25(37)30-20-8-6-19(7-9-20)29-24-31-23(26)35(32-24)21-10-11-27-22(12-21)33-13-16(3)34(18(5)36)17(4)14-33;1-13-11-28(12-14(2)29(13)15(3)31)19-10-18(8-9-24-19)30-20(23)26-21(27-30)25-17-6-4-16(22)5-7-17/h6-12,15-17H,13-14H2,1-5H3,(H2,28,30,37)(H3,26,29,31,32);4-10,13-14H,11-12,22H2,1-3H3,(H3,23,25,26,27)/t16-,17+;13-,14+.
What are the key properties of 1-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propan-2-ylurea;1-[(2R,6S)-4-[4-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone?
1-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propan-2-ylurea;1-[(2R,6S)-4-[4-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone has a molecular weight of 928.12 g/mol, XLogP of 4.98, 10 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propan-2-ylurea;1-[(2R,6S)-4-[4-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 158129648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).