N,N'-diamino-2-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethylamino]-N-methylethanimidamide

C25H29N7O3S — CID 169265251

IUPACN,N'-diamino-2-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethylamino]-N-methylethanimidamide
SMILESCOc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2CCNC/C(=N/N)N(C)N)c(C2CC2)c1
InChIInChI=1S/C25H29N7O3S/c1-31(27)20(30-26)13-28-10-11-32-23(16-9-8-15(35-2)12-18(16)14-6-7-14)29-24-21(25(32)34)17-4-3-5-19(33)22(17)36-24/h3-5,8-9,12,14,28,33H,6-7,10-11,13,26-27H2,1-2H3/b30-20-
InChIKeySJBRNRYEFQNULS-COEJQBHMSA-N
MW507.62 g/mol
LogP2.54
Rot. Bonds8

About N,N'-diamino-2-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethylamino]-N-methylethanimidamide

N,N'-diamino-2-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethylamino]-N-methylethanimidamide (PubChem CID 169265251) has the molecular formula C25H29N7O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is N,N'-diamino-2-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethylamino]-N-methylethanimidamide.

Molecular Properties

Compound NameN,N'-diamino-2-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethylamino]-N-methylethanimidamide
PubChem CID169265251
Molecular FormulaC25H29N7O3S
Molecular Weight507.62 g/mol
Exact Mass507.21
IUPAC NameN,N'-diamino-2-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethylamino]-N-methylethanimidamide
SMILESCOc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2CCNC/C(=N/N)N(C)N)c(C2CC2)c1
InChIInChI=1S/C25H29N7O3S/c1-31(27)20(30-26)13-28-10-11-32-23(16-9-8-15(35-2)12-18(16)14-6-7-14)29-24-21(25(32)34)17-4-3-5-19(33)22(17)36-24/h3-5,8-9,12,14,28,33H,6-7,10-11,13,26-27H2,1-2H3/b30-20-
InChIKeySJBRNRYEFQNULS-COEJQBHMSA-N
XLogP2.54
TPSA144.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-2-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethylamino]-N-methylethanimidamide?
The IUPAC name of N,N'-diamino-2-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethylamino]-N-methylethanimidamide (CID 169265251) is N,N'-diamino-2-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethylamino]-N-methylethanimidamide.
What is the SMILES notation for N,N'-diamino-2-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethylamino]-N-methylethanimidamide?
The canonical SMILES for N,N'-diamino-2-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethylamino]-N-methylethanimidamide is COc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2CCNC/C(=N/N)N(C)N)c(C2CC2)c1.
What is the InChIKey of N,N'-diamino-2-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethylamino]-N-methylethanimidamide?
The InChIKey is SJBRNRYEFQNULS-COEJQBHMSA-N. The full InChI is InChI=1S/C25H29N7O3S/c1-31(27)20(30-26)13-28-10-11-32-23(16-9-8-15(35-2)12-18(16)14-6-7-14)29-24-21(25(32)34)17-4-3-5-19(33)22(17)36-24/h3-5,8-9,12,14,28,33H,6-7,10-11,13,26-27H2,1-2H3/b30-20-.
What are the key properties of N,N'-diamino-2-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethylamino]-N-methylethanimidamide?
N,N'-diamino-2-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethylamino]-N-methylethanimidamide has a molecular weight of 507.62 g/mol, XLogP of 2.54, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-2-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethylamino]-N-methylethanimidamide is sourced from PubChem (CID 169265251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).