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

C20H34F2N8O2 — CID 90211705

IUPAC3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-pyridinyl]propanamide
SMILESCC(C)(O)CN1CCN(c2c(F)cncc2NC(=O)C(C(N)N)C2NCC(F)CN2)CC1
InChIInChI=1S/C20H34F2N8O2/c1-20(2,32)11-29-3-5-30(6-4-29)16-13(22)9-25-10-14(16)28-19(31)15(17(23)24)18-26-7-12(21)8-27-18/h9-10,12,15,17-18,26-27,32H,3-8,11,23-24H2,1-2H3,(H,28,31)
InChIKeyDARKLBDQIWCZPU-UHFFFAOYSA-N
MW456.54 g/mol
LogP-1.23
Rot. Bonds7

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

3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-pyridinyl]propanamide (PubChem CID 90211705) has the molecular formula C20H34F2N8O2 and a molecular weight of 456.54 g/mol. Its IUPAC name is 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-pyridinyl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-pyridinyl]propanamide
PubChem CID90211705
Molecular FormulaC20H34F2N8O2
Molecular Weight456.54 g/mol
Exact Mass456.28
IUPAC Name3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-pyridinyl]propanamide
SMILESCC(C)(O)CN1CCN(c2c(F)cncc2NC(=O)C(C(N)N)C2NCC(F)CN2)CC1
InChIInChI=1S/C20H34F2N8O2/c1-20(2,32)11-29-3-5-30(6-4-29)16-13(22)9-25-10-14(16)28-19(31)15(17(23)24)18-26-7-12(21)8-27-18/h9-10,12,15,17-18,26-27,32H,3-8,11,23-24H2,1-2H3,(H,28,31)
InChIKeyDARKLBDQIWCZPU-UHFFFAOYSA-N
XLogP-1.23
TPSA144.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 5-1.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-[5-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-pyridinyl]propanamide?
The IUPAC name of 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-pyridinyl]propanamide (CID 90211705) is 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-pyridinyl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-pyridinyl]propanamide?
The canonical SMILES for 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-pyridinyl]propanamide is CC(C)(O)CN1CCN(c2c(F)cncc2NC(=O)C(C(N)N)C2NCC(F)CN2)CC1.
What is the InChIKey of 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-pyridinyl]propanamide?
The InChIKey is DARKLBDQIWCZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F2N8O2/c1-20(2,32)11-29-3-5-30(6-4-29)16-13(22)9-25-10-14(16)28-19(31)15(17(23)24)18-26-7-12(21)8-27-18/h9-10,12,15,17-18,26-27,32H,3-8,11,23-24H2,1-2H3,(H,28,31).
What are the key properties of 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-pyridinyl]propanamide?
3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-pyridinyl]propanamide has a molecular weight of 456.54 g/mol, XLogP of -1.23, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 90211705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).