3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[1-nitroso-2-(propan-2-ylamino)ethyl]-3-pyridinyl]propanamide

C18H29FN8O3 — CID 129132806

IUPAC3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[1-nitroso-2-(propan-2-ylamino)ethyl]-3-pyridinyl]propanamide
SMILESCC(C)NCC(N=O)c1ccncc1NC(=O)C(C(N)N=O)C1NCC(F)CN1C
InChIInChI=1S/C18H29FN8O3/c1-10(2)22-8-14(25-29)12-4-5-21-7-13(12)24-18(28)15(16(20)26-30)17-23-6-11(19)9-27(17)3/h4-5,7,10-11,14-17,22-23H,6,8-9,20H2,1-3H3,(H,24,28)
InChIKeyPQNNVMDACIPMCH-UHFFFAOYSA-N
MW424.48 g/mol
LogP0.69
Rot. Bonds10

About 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[1-nitroso-2-(propan-2-ylamino)ethyl]-3-pyridinyl]propanamide

3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[1-nitroso-2-(propan-2-ylamino)ethyl]-3-pyridinyl]propanamide (PubChem CID 129132806) has the molecular formula C18H29FN8O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[1-nitroso-2-(propan-2-ylamino)ethyl]-3-pyridinyl]propanamide.

Molecular Properties

Compound Name3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[1-nitroso-2-(propan-2-ylamino)ethyl]-3-pyridinyl]propanamide
PubChem CID129132806
Molecular FormulaC18H29FN8O3
Molecular Weight424.48 g/mol
Exact Mass424.23
IUPAC Name3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[1-nitroso-2-(propan-2-ylamino)ethyl]-3-pyridinyl]propanamide
SMILESCC(C)NCC(N=O)c1ccncc1NC(=O)C(C(N)N=O)C1NCC(F)CN1C
InChIInChI=1S/C18H29FN8O3/c1-10(2)22-8-14(25-29)12-4-5-21-7-13(12)24-18(28)15(16(20)26-30)17-23-6-11(19)9-27(17)3/h4-5,7,10-11,14-17,22-23H,6,8-9,20H2,1-3H3,(H,24,28)
InChIKeyPQNNVMDACIPMCH-UHFFFAOYSA-N
XLogP0.69
TPSA154.17 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-(4-morpholin-4-yl-3-pyridinyl)-3-nitrosopropanamide
CID 129134551
3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[6-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3-pyridinyl]-3-pyridinyl]propanamide
CID 90382434
3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-pyridinyl]propanamide
CID 90212033
3-amino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
CID 129134730
3-amino-2-(5-chloro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]propanamide
CID 90212081
3-amino-N-[4-[4-(1-azabicyclo[2.2.2]octane-4-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
CID 129134039
3-amino-N-[5-chloro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
CID 129133260
3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide
CID 129134507
3-amino-N-[4-[4-(1,2,3,5,6,7,8,8a-octahydroindolizine-2-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
CID 90212022
3-amino-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
CID 129134656
3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide
CID 90382421
3-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide
CID 90382444

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[1-nitroso-2-(propan-2-ylamino)ethyl]-3-pyridinyl]propanamide?
The IUPAC name of 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[1-nitroso-2-(propan-2-ylamino)ethyl]-3-pyridinyl]propanamide (CID 129132806) is 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[1-nitroso-2-(propan-2-ylamino)ethyl]-3-pyridinyl]propanamide.
What is the SMILES notation for 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[1-nitroso-2-(propan-2-ylamino)ethyl]-3-pyridinyl]propanamide?
The canonical SMILES for 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[1-nitroso-2-(propan-2-ylamino)ethyl]-3-pyridinyl]propanamide is CC(C)NCC(N=O)c1ccncc1NC(=O)C(C(N)N=O)C1NCC(F)CN1C.
What is the InChIKey of 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[1-nitroso-2-(propan-2-ylamino)ethyl]-3-pyridinyl]propanamide?
The InChIKey is PQNNVMDACIPMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN8O3/c1-10(2)22-8-14(25-29)12-4-5-21-7-13(12)24-18(28)15(16(20)26-30)17-23-6-11(19)9-27(17)3/h4-5,7,10-11,14-17,22-23H,6,8-9,20H2,1-3H3,(H,24,28).
What are the key properties of 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[1-nitroso-2-(propan-2-ylamino)ethyl]-3-pyridinyl]propanamide?
3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[1-nitroso-2-(propan-2-ylamino)ethyl]-3-pyridinyl]propanamide has a molecular weight of 424.48 g/mol, XLogP of 0.69, 10 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-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[1-nitroso-2-(propan-2-ylamino)ethyl]-3-pyridinyl]propanamide is sourced from PubChem (CID 129132806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).