3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide

C19H31FN8O3 — CID 90211993

IUPAC3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide
SMILESCOCCN1CCN(c2ccncc2NC(=O)C(C(N)N=O)C2NCC(F)CN2)CC1
InChIInChI=1S/C19H31FN8O3/c1-31-9-8-27-4-6-28(7-5-27)15-2-3-22-12-14(15)25-19(29)16(17(21)26-30)18-23-10-13(20)11-24-18/h2-3,12-13,16-18,23-24H,4-11,21H2,1H3,(H,25,29)
InChIKeySATHIFCDWDFZKA-UHFFFAOYSA-N
MW438.51 g/mol
LogP-0.69
Rot. Bonds9

About 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide

3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide (PubChem CID 90211993) has the molecular formula C19H31FN8O3 and a molecular weight of 438.51 g/mol. Its IUPAC name is 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide.

Molecular Properties

Compound Name3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide
PubChem CID90211993
Molecular FormulaC19H31FN8O3
Molecular Weight438.51 g/mol
Exact Mass438.25
IUPAC Name3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide
SMILESCOCCN1CCN(c2ccncc2NC(=O)C(C(N)N=O)C2NCC(F)CN2)CC1
InChIInChI=1S/C19H31FN8O3/c1-31-9-8-27-4-6-28(7-5-27)15-2-3-22-12-14(15)25-19(29)16(17(21)26-30)18-23-10-13(20)11-24-18/h2-3,12-13,16-18,23-24H,4-11,21H2,1H3,(H,25,29)
InChIKeySATHIFCDWDFZKA-UHFFFAOYSA-N
XLogP-0.69
TPSA137.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide?
The IUPAC name of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide (CID 90211993) is 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide.
What is the SMILES notation for 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide?
The canonical SMILES for 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide is COCCN1CCN(c2ccncc2NC(=O)C(C(N)N=O)C2NCC(F)CN2)CC1.
What is the InChIKey of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide?
The InChIKey is SATHIFCDWDFZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN8O3/c1-31-9-8-27-4-6-28(7-5-27)15-2-3-22-12-14(15)25-19(29)16(17(21)26-30)18-23-10-13(20)11-24-18/h2-3,12-13,16-18,23-24H,4-11,21H2,1H3,(H,25,29).
What are the key properties of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide?
3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide has a molecular weight of 438.51 g/mol, XLogP of -0.69, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide is sourced from PubChem (CID 90211993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).