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

C17H26ClFN8O2 — CID 90382351

IUPAC3-amino-2-(5-chloro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide
SMILESCN1CCN(c2c(F)cncc2NC(=O)C(C(N)N=O)C2NCC(Cl)CN2)CC1
InChIInChI=1S/C17H26ClFN8O2/c1-26-2-4-27(5-3-26)14-11(19)8-21-9-12(14)24-17(28)13(15(20)25-29)16-22-6-10(18)7-23-16/h8-10,13,15-16,22-23H,2-7,20H2,1H3,(H,24,28)
InChIKeyPRPWCEXZTPRORT-UHFFFAOYSA-N
MW428.90 g/mol
LogP-0.30
Rot. Bonds6

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

3-amino-2-(5-chloro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide (PubChem CID 90382351) has the molecular formula C17H26ClFN8O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is 3-amino-2-(5-chloro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide.

Molecular Properties

Compound Name3-amino-2-(5-chloro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide
PubChem CID90382351
Molecular FormulaC17H26ClFN8O2
Molecular Weight428.90 g/mol
Exact Mass428.19
IUPAC Name3-amino-2-(5-chloro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide
SMILESCN1CCN(c2c(F)cncc2NC(=O)C(C(N)N=O)C2NCC(Cl)CN2)CC1
InChIInChI=1S/C17H26ClFN8O2/c1-26-2-4-27(5-3-26)14-11(19)8-21-9-12(14)24-17(28)13(15(20)25-29)16-22-6-10(18)7-23-16/h8-10,13,15-16,22-23H,2-7,20H2,1H3,(H,24,28)
InChIKeyPRPWCEXZTPRORT-UHFFFAOYSA-N
XLogP-0.30
TPSA127.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-chloro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide?
The IUPAC name of 3-amino-2-(5-chloro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide (CID 90382351) is 3-amino-2-(5-chloro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide.
What is the SMILES notation for 3-amino-2-(5-chloro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide?
The canonical SMILES for 3-amino-2-(5-chloro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide is CN1CCN(c2c(F)cncc2NC(=O)C(C(N)N=O)C2NCC(Cl)CN2)CC1.
What is the InChIKey of 3-amino-2-(5-chloro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide?
The InChIKey is PRPWCEXZTPRORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClFN8O2/c1-26-2-4-27(5-3-26)14-11(19)8-21-9-12(14)24-17(28)13(15(20)25-29)16-22-6-10(18)7-23-16/h8-10,13,15-16,22-23H,2-7,20H2,1H3,(H,24,28).
What are the key properties of 3-amino-2-(5-chloro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide?
3-amino-2-(5-chloro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide has a molecular weight of 428.90 g/mol, XLogP of -0.30, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5-chloro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide is sourced from PubChem (CID 90382351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).