1-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-2-methyl-3-(7-oxospiro[5,8-dihydropyrido[2,3-d]pyrimidine-6,1'-cyclopropane]-2-yl)guanidine

C17H20F2N8O — CID 144816548

IUPAC1-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-2-methyl-3-(7-oxospiro[5,8-dihydropyrido[2,3-d]pyrimidine-6,1'-cyclopropane]-2-yl)guanidine
SMILESC=N/C(=N\C1CC(F)(F)C1)N/C(=N\C)Nc1ncc2c(n1)NC(=O)C1(CC1)C2
InChIInChI=1S/C17H20F2N8O/c1-20-13(23-10-6-17(18,19)7-10)26-14(21-2)27-15-22-8-9-5-16(3-4-16)12(28)24-11(9)25-15/h8,10H,1,3-7H2,2H3,(H3,21,22,23,24,25,26,27,28)
InChIKeyKBHYJNIXKZARCG-UHFFFAOYSA-N
MW390.40 g/mol
LogP1.59
Rot. Bonds2

About 1-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-2-methyl-3-(7-oxospiro[5,8-dihydropyrido[2,3-d]pyrimidine-6,1'-cyclopropane]-2-yl)guanidine

1-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-2-methyl-3-(7-oxospiro[5,8-dihydropyrido[2,3-d]pyrimidine-6,1'-cyclopropane]-2-yl)guanidine (PubChem CID 144816548) has the molecular formula C17H20F2N8O and a molecular weight of 390.40 g/mol. Its IUPAC name is 1-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-2-methyl-3-(7-oxospiro[5,8-dihydropyrido[2,3-d]pyrimidine-6,1'-cyclopropane]-2-yl)guanidine.

Molecular Properties

Compound Name1-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-2-methyl-3-(7-oxospiro[5,8-dihydropyrido[2,3-d]pyrimidine-6,1'-cyclopropane]-2-yl)guanidine
PubChem CID144816548
Molecular FormulaC17H20F2N8O
Molecular Weight390.40 g/mol
Exact Mass390.17
IUPAC Name1-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-2-methyl-3-(7-oxospiro[5,8-dihydropyrido[2,3-d]pyrimidine-6,1'-cyclopropane]-2-yl)guanidine
SMILESC=N/C(=N\C1CC(F)(F)C1)N/C(=N\C)Nc1ncc2c(n1)NC(=O)C1(CC1)C2
InChIInChI=1S/C17H20F2N8O/c1-20-13(23-10-6-17(18,19)7-10)26-14(21-2)27-15-22-8-9-5-16(3-4-16)12(28)24-11(9)25-15/h8,10H,1,3-7H2,2H3,(H3,21,22,23,24,25,26,27,28)
InChIKeyKBHYJNIXKZARCG-UHFFFAOYSA-N
XLogP1.59
TPSA116.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5H,6H,7H,8H-pyrido(2,3-d)pyrimidin-7-one
CID 84021243
2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 67111983
2-[[4-[(3,3-Difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]amino]spiro[5,8-dihydropyrido[2,3-d]pyrimidine-6,1'-cyclopropane]-7-one
CID 117984489
2-[[4-[(3,3-Difluorocyclobutyl)diazenyl]-1,3,5-triazin-2-yl]amino]spiro[5,8-dihydropyrido[2,3-d]pyrimidine-6,1'-cyclopropane]-7-one
CID 117984557
N-[5-(cyclopropylmethyl)-2-[[N-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]formamide
CID 123379411
2-(fluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 142647205
8-(1,1-difluorobutan-2-yl)-6,6-dimethyl-2-[(1-methylsulfinylpiperidin-4-yl)amino]-5H-pyrido[2,3-d]pyrimidin-7-one
CID 155065154
N-methyl-3-pyrimidin-5-yl-N-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]propanamide
CID 138036990
2-amino-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 356366
2-amino-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 84021278
1'-Methylspiro[6,8-dihydropyrido[2,3-d]pyrimidine-5,4'-piperidine]-7-one
CID 90329236
N-(5,6-dimethyl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl)-N'-methylprop-2-enimidamide
CID 134382448

Frequently Asked Questions

What is the IUPAC name of 1-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-2-methyl-3-(7-oxospiro[5,8-dihydropyrido[2,3-d]pyrimidine-6,1'-cyclopropane]-2-yl)guanidine?
The IUPAC name of 1-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-2-methyl-3-(7-oxospiro[5,8-dihydropyrido[2,3-d]pyrimidine-6,1'-cyclopropane]-2-yl)guanidine (CID 144816548) is 1-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-2-methyl-3-(7-oxospiro[5,8-dihydropyrido[2,3-d]pyrimidine-6,1'-cyclopropane]-2-yl)guanidine.
What is the SMILES notation for 1-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-2-methyl-3-(7-oxospiro[5,8-dihydropyrido[2,3-d]pyrimidine-6,1'-cyclopropane]-2-yl)guanidine?
The canonical SMILES for 1-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-2-methyl-3-(7-oxospiro[5,8-dihydropyrido[2,3-d]pyrimidine-6,1'-cyclopropane]-2-yl)guanidine is C=N/C(=N\C1CC(F)(F)C1)N/C(=N\C)Nc1ncc2c(n1)NC(=O)C1(CC1)C2.
What is the InChIKey of 1-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-2-methyl-3-(7-oxospiro[5,8-dihydropyrido[2,3-d]pyrimidine-6,1'-cyclopropane]-2-yl)guanidine?
The InChIKey is KBHYJNIXKZARCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N8O/c1-20-13(23-10-6-17(18,19)7-10)26-14(21-2)27-15-22-8-9-5-16(3-4-16)12(28)24-11(9)25-15/h8,10H,1,3-7H2,2H3,(H3,21,22,23,24,25,26,27,28).
What are the key properties of 1-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-2-methyl-3-(7-oxospiro[5,8-dihydropyrido[2,3-d]pyrimidine-6,1'-cyclopropane]-2-yl)guanidine?
1-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-2-methyl-3-(7-oxospiro[5,8-dihydropyrido[2,3-d]pyrimidine-6,1'-cyclopropane]-2-yl)guanidine has a molecular weight of 390.40 g/mol, XLogP of 1.59, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-(3,3-difluorocyclobutyl)-N-methylidenecarbamimidoyl]-2-methyl-3-(7-oxospiro[5,8-dihydropyrido[2,3-d]pyrimidine-6,1'-cyclopropane]-2-yl)guanidine is sourced from PubChem (CID 144816548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).