N-[[2-[fluoro-bis(phosphanyl)methyl]-4-pyridinyl]methyl]-7-(methylideneamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

C15H15FN6OP2 — CID 143346349

IUPACN-[[2-[fluoro-bis(phosphanyl)methyl]-4-pyridinyl]methyl]-7-(methylideneamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESC=Nc1c[nH]c2c(C(=O)NCc3ccnc(C(F)(P)P)c3)ncnc12
InChIInChI=1S/C15H15FN6OP2/c1-17-9-6-19-12-11(9)21-7-22-13(12)14(23)20-5-8-2-3-18-10(4-8)15(16,24)25/h2-4,6-7,19H,1,5,24-25H2,(H,20,23)
InChIKeyVGZOODBWVBADAU-UHFFFAOYSA-N
MW376.27 g/mol
LogP2.44
Rot. Bonds5

About N-[[2-[fluoro-bis(phosphanyl)methyl]-4-pyridinyl]methyl]-7-(methylideneamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

N-[[2-[fluoro-bis(phosphanyl)methyl]-4-pyridinyl]methyl]-7-(methylideneamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 143346349) has the molecular formula C15H15FN6OP2 and a molecular weight of 376.27 g/mol. Its IUPAC name is N-[[2-[fluoro-bis(phosphanyl)methyl]-4-pyridinyl]methyl]-7-(methylideneamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[[2-[fluoro-bis(phosphanyl)methyl]-4-pyridinyl]methyl]-7-(methylideneamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID143346349
Molecular FormulaC15H15FN6OP2
Molecular Weight376.27 g/mol
Exact Mass376.08
IUPAC NameN-[[2-[fluoro-bis(phosphanyl)methyl]-4-pyridinyl]methyl]-7-(methylideneamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESC=Nc1c[nH]c2c(C(=O)NCc3ccnc(C(F)(P)P)c3)ncnc12
InChIInChI=1S/C15H15FN6OP2/c1-17-9-6-19-12-11(9)21-7-22-13(12)14(23)20-5-8-2-3-18-10(4-8)15(16,24)25/h2-4,6-7,19H,1,5,24-25H2,(H,20,23)
InChIKeyVGZOODBWVBADAU-UHFFFAOYSA-N
XLogP2.44
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 59802018
4-[1-[[7-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]ethyl]benzoic acid
CID 91154863
3-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 71016362
4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801940
N-[(3-chloro-4-fluorophenyl)methyl]-7-[[4-(2H-tetrazol-5-yl)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 90902696
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 25142543
4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801903
7-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801918
7-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802083
7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802156
7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59461511
7-(2,2-dimethylpropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59460934

Frequently Asked Questions

What is the IUPAC name of N-[[2-[fluoro-bis(phosphanyl)methyl]-4-pyridinyl]methyl]-7-(methylideneamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of N-[[2-[fluoro-bis(phosphanyl)methyl]-4-pyridinyl]methyl]-7-(methylideneamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 143346349) is N-[[2-[fluoro-bis(phosphanyl)methyl]-4-pyridinyl]methyl]-7-(methylideneamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[[2-[fluoro-bis(phosphanyl)methyl]-4-pyridinyl]methyl]-7-(methylideneamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for N-[[2-[fluoro-bis(phosphanyl)methyl]-4-pyridinyl]methyl]-7-(methylideneamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is C=Nc1c[nH]c2c(C(=O)NCc3ccnc(C(F)(P)P)c3)ncnc12.
What is the InChIKey of N-[[2-[fluoro-bis(phosphanyl)methyl]-4-pyridinyl]methyl]-7-(methylideneamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is VGZOODBWVBADAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN6OP2/c1-17-9-6-19-12-11(9)21-7-22-13(12)14(23)20-5-8-2-3-18-10(4-8)15(16,24)25/h2-4,6-7,19H,1,5,24-25H2,(H,20,23).
What are the key properties of N-[[2-[fluoro-bis(phosphanyl)methyl]-4-pyridinyl]methyl]-7-(methylideneamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
N-[[2-[fluoro-bis(phosphanyl)methyl]-4-pyridinyl]methyl]-7-(methylideneamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 376.27 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[fluoro-bis(phosphanyl)methyl]-4-pyridinyl]methyl]-7-(methylideneamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 143346349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).