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

C18H29FN8O2 — CID 129133283

IUPAC3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide
SMILESCN1CCN(c2ccncc2NC(=O)C(C(N)N=O)C2NCC(F)CN2C)CC1
InChIInChI=1S/C18H29FN8O2/c1-25-5-7-27(8-6-25)14-3-4-21-10-13(14)23-18(28)15(16(20)24-29)17-22-9-12(19)11-26(17)2/h3-4,10,12,15-17,22H,5-9,11,20H2,1-2H3,(H,23,28)
InChIKeyDFGMREWMMUNUNU-UHFFFAOYSA-N
MW408.48 g/mol
LogP-0.36
Rot. Bonds6

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

3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide (PubChem CID 129133283) has the molecular formula C18H29FN8O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide.

Molecular Properties

Compound Name3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide
PubChem CID129133283
Molecular FormulaC18H29FN8O2
Molecular Weight408.48 g/mol
Exact Mass408.24
IUPAC Name3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide
SMILESCN1CCN(c2ccncc2NC(=O)C(C(N)N=O)C2NCC(F)CN2C)CC1
InChIInChI=1S/C18H29FN8O2/c1-25-5-7-27(8-6-25)14-3-4-21-10-13(14)23-18(28)15(16(20)24-29)17-22-9-12(19)11-26(17)2/h3-4,10,12,15-17,22H,5-9,11,20H2,1-2H3,(H,23,28)
InChIKeyDFGMREWMMUNUNU-UHFFFAOYSA-N
XLogP-0.36
TPSA119.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide?
The IUPAC name of 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide (CID 129133283) is 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide.
What is the SMILES notation for 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide?
The canonical SMILES for 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide is CN1CCN(c2ccncc2NC(=O)C(C(N)N=O)C2NCC(F)CN2C)CC1.
What is the InChIKey of 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide?
The InChIKey is DFGMREWMMUNUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN8O2/c1-25-5-7-27(8-6-25)14-3-4-21-10-13(14)23-18(28)15(16(20)24-29)17-22-9-12(19)11-26(17)2/h3-4,10,12,15-17,22H,5-9,11,20H2,1-2H3,(H,23,28).
What are the key properties of 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide?
3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide has a molecular weight of 408.48 g/mol, XLogP of -0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrosopropanamide is sourced from PubChem (CID 129133283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).