3-[4-[[4-(3,5-diaminopiperidin-1-yl)-6-[(3R,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide

C28H35F2N11O2 — CID 58949356

IUPAC3-[4-[[4-(3,5-diaminopiperidin-1-yl)-6-[(3R,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide
SMILESNC1CC(N)CN(c2nc(Nc3ccc(C(=O)CC(=O)Nc4ccc(F)c(F)c4)cc3)nc(N3C[C@H](N)C[C@@H](N)C3)n2)C1
InChIInChI=1S/C28H35F2N11O2/c29-22-6-5-21(9-23(22)30)35-25(43)10-24(42)15-1-3-20(4-2-15)36-26-37-27(40-11-16(31)7-17(32)12-40)39-28(38-26)41-13-18(33)8-19(34)14-41/h1-6,9,16-19H,7-8,10-14,31-34H2,(H,35,43)(H,36,37,38,39)/t16-,17-,18?,19?/m1/s1
InChIKeyMILRGWVIKVAETI-YYZRRKBYSA-N
MW595.66 g/mol
LogP0.83
Rot. Bonds8

About 3-[4-[[4-(3,5-diaminopiperidin-1-yl)-6-[(3R,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide

3-[4-[[4-(3,5-diaminopiperidin-1-yl)-6-[(3R,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide (PubChem CID 58949356) has the molecular formula C28H35F2N11O2 and a molecular weight of 595.66 g/mol. Its IUPAC name is 3-[4-[[4-(3,5-diaminopiperidin-1-yl)-6-[(3R,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-[4-[[4-(3,5-diaminopiperidin-1-yl)-6-[(3R,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide
PubChem CID58949356
Molecular FormulaC28H35F2N11O2
Molecular Weight595.66 g/mol
Exact Mass595.29
IUPAC Name3-[4-[[4-(3,5-diaminopiperidin-1-yl)-6-[(3R,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide
SMILESNC1CC(N)CN(c2nc(Nc3ccc(C(=O)CC(=O)Nc4ccc(F)c(F)c4)cc3)nc(N3C[C@H](N)C[C@@H](N)C3)n2)C1
InChIInChI=1S/C28H35F2N11O2/c29-22-6-5-21(9-23(22)30)35-25(43)10-24(42)15-1-3-20(4-2-15)36-26-37-27(40-11-16(31)7-17(32)12-40)39-28(38-26)41-13-18(33)8-19(34)14-41/h1-6,9,16-19H,7-8,10-14,31-34H2,(H,35,43)(H,36,37,38,39)/t16-,17-,18?,19?/m1/s1
InChIKeyMILRGWVIKVAETI-YYZRRKBYSA-N
XLogP0.83
TPSA207.43 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.66
LogP ≤ 50.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(3,5-diaminopiperidin-1-yl)-6-[(3R,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide?
The IUPAC name of 3-[4-[[4-(3,5-diaminopiperidin-1-yl)-6-[(3R,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide (CID 58949356) is 3-[4-[[4-(3,5-diaminopiperidin-1-yl)-6-[(3R,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide.
What is the SMILES notation for 3-[4-[[4-(3,5-diaminopiperidin-1-yl)-6-[(3R,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide?
The canonical SMILES for 3-[4-[[4-(3,5-diaminopiperidin-1-yl)-6-[(3R,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide is NC1CC(N)CN(c2nc(Nc3ccc(C(=O)CC(=O)Nc4ccc(F)c(F)c4)cc3)nc(N3C[C@H](N)C[C@@H](N)C3)n2)C1.
What is the InChIKey of 3-[4-[[4-(3,5-diaminopiperidin-1-yl)-6-[(3R,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide?
The InChIKey is MILRGWVIKVAETI-YYZRRKBYSA-N. The full InChI is InChI=1S/C28H35F2N11O2/c29-22-6-5-21(9-23(22)30)35-25(43)10-24(42)15-1-3-20(4-2-15)36-26-37-27(40-11-16(31)7-17(32)12-40)39-28(38-26)41-13-18(33)8-19(34)14-41/h1-6,9,16-19H,7-8,10-14,31-34H2,(H,35,43)(H,36,37,38,39)/t16-,17-,18?,19?/m1/s1.
What are the key properties of 3-[4-[[4-(3,5-diaminopiperidin-1-yl)-6-[(3R,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide?
3-[4-[[4-(3,5-diaminopiperidin-1-yl)-6-[(3R,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide has a molecular weight of 595.66 g/mol, XLogP of 0.83, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(3,5-diaminopiperidin-1-yl)-6-[(3R,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide is sourced from PubChem (CID 58949356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).