3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methylimidazolidin-2-yl)-3-pyridinyl]propanamide

C16H27FN8O — CID 129133523

IUPAC3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methylimidazolidin-2-yl)-3-pyridinyl]propanamide
SMILESCN1CCNC1c1ccncc1NC(=O)C(C(N)N)C1NCC(F)CN1
InChIInChI=1S/C16H27FN8O/c1-25-5-4-21-15(25)10-2-3-20-8-11(10)24-16(26)12(13(18)19)14-22-6-9(17)7-23-14/h2-3,8-9,12-15,21-23H,4-7,18-19H2,1H3,(H,24,26)
InChIKeyWOKMNPCHPANHFH-UHFFFAOYSA-N
MW366.45 g/mol
LogP-1.73
Rot. Bonds5

About 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methylimidazolidin-2-yl)-3-pyridinyl]propanamide

3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methylimidazolidin-2-yl)-3-pyridinyl]propanamide (PubChem CID 129133523) has the molecular formula C16H27FN8O and a molecular weight of 366.45 g/mol. Its IUPAC name is 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methylimidazolidin-2-yl)-3-pyridinyl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methylimidazolidin-2-yl)-3-pyridinyl]propanamide
PubChem CID129133523
Molecular FormulaC16H27FN8O
Molecular Weight366.45 g/mol
Exact Mass366.23
IUPAC Name3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methylimidazolidin-2-yl)-3-pyridinyl]propanamide
SMILESCN1CCNC1c1ccncc1NC(=O)C(C(N)N)C1NCC(F)CN1
InChIInChI=1S/C16H27FN8O/c1-25-5-4-21-15(25)10-2-3-20-8-11(10)24-16(26)12(13(18)19)14-22-6-9(17)7-23-14/h2-3,8-9,12-15,21-23H,4-7,18-19H2,1H3,(H,24,26)
InChIKeyWOKMNPCHPANHFH-UHFFFAOYSA-N
XLogP-1.73
TPSA133.36 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.45
LogP ≤ 5-1.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methylimidazolidin-2-yl)-3-pyridinyl]propanamide?
The IUPAC name of 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methylimidazolidin-2-yl)-3-pyridinyl]propanamide (CID 129133523) is 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methylimidazolidin-2-yl)-3-pyridinyl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methylimidazolidin-2-yl)-3-pyridinyl]propanamide?
The canonical SMILES for 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methylimidazolidin-2-yl)-3-pyridinyl]propanamide is CN1CCNC1c1ccncc1NC(=O)C(C(N)N)C1NCC(F)CN1.
What is the InChIKey of 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methylimidazolidin-2-yl)-3-pyridinyl]propanamide?
The InChIKey is WOKMNPCHPANHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN8O/c1-25-5-4-21-15(25)10-2-3-20-8-11(10)24-16(26)12(13(18)19)14-22-6-9(17)7-23-14/h2-3,8-9,12-15,21-23H,4-7,18-19H2,1H3,(H,24,26).
What are the key properties of 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methylimidazolidin-2-yl)-3-pyridinyl]propanamide?
3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methylimidazolidin-2-yl)-3-pyridinyl]propanamide has a molecular weight of 366.45 g/mol, XLogP of -1.73, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methylimidazolidin-2-yl)-3-pyridinyl]propanamide is sourced from PubChem (CID 129133523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).