N-(1-aminoethylidene)-4-imino-4-[2-imino-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-pyridinyl]-N'-phenylbutanimidamide

C25H27N11 — CID 134217118

IUPACN-(1-aminoethylidene)-4-imino-4-[2-imino-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-pyridinyl]-N'-phenylbutanimidamide
SMILES[H]/N=C(\CCC(=N/c1ccccc1)/N=C(\C)N)n1ccc(-c2ccnc(Nc3ccnn3C)n2)c/c1=N\[H]
InChIInChI=1S/C25H27N11/c1-17(26)31-23(32-19-6-4-3-5-7-19)9-8-21(27)36-15-12-18(16-22(36)28)20-10-13-29-25(33-20)34-24-11-14-30-35(24)2/h3-7,10-16,27-28H,8-9H2,1-2H3,(H2,26,31,32)(H,29,33,34)/b27-21+,28-22+
InChIKeyRDNINFXERATYPT-GPAWKIAZSA-N
MW481.57 g/mol
LogP3.61
Rot. Bonds7

About N-(1-aminoethylidene)-4-imino-4-[2-imino-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-pyridinyl]-N'-phenylbutanimidamide

N-(1-aminoethylidene)-4-imino-4-[2-imino-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-pyridinyl]-N'-phenylbutanimidamide (PubChem CID 134217118) has the molecular formula C25H27N11 and a molecular weight of 481.57 g/mol. Its IUPAC name is N-(1-aminoethylidene)-4-imino-4-[2-imino-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-pyridinyl]-N'-phenylbutanimidamide.

Molecular Properties

Compound NameN-(1-aminoethylidene)-4-imino-4-[2-imino-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-pyridinyl]-N'-phenylbutanimidamide
PubChem CID134217118
Molecular FormulaC25H27N11
Molecular Weight481.57 g/mol
Exact Mass481.25
IUPAC NameN-(1-aminoethylidene)-4-imino-4-[2-imino-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-pyridinyl]-N'-phenylbutanimidamide
SMILES[H]/N=C(\CCC(=N/c1ccccc1)/N=C(\C)N)n1ccc(-c2ccnc(Nc3ccnn3C)n2)c/c1=N\[H]
InChIInChI=1S/C25H27N11/c1-17(26)31-23(32-19-6-4-3-5-7-19)9-8-21(27)36-15-12-18(16-22(36)28)20-10-13-29-25(33-20)34-24-11-14-30-35(24)2/h3-7,10-16,27-28H,8-9H2,1-2H3,(H2,26,31,32)(H,29,33,34)/b27-21+,28-22+
InChIKeyRDNINFXERATYPT-GPAWKIAZSA-N
XLogP3.61
TPSA159.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethylidene)-4-imino-4-[2-imino-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-pyridinyl]-N'-phenylbutanimidamide?
The IUPAC name of N-(1-aminoethylidene)-4-imino-4-[2-imino-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-pyridinyl]-N'-phenylbutanimidamide (CID 134217118) is N-(1-aminoethylidene)-4-imino-4-[2-imino-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-pyridinyl]-N'-phenylbutanimidamide.
What is the SMILES notation for N-(1-aminoethylidene)-4-imino-4-[2-imino-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-pyridinyl]-N'-phenylbutanimidamide?
The canonical SMILES for N-(1-aminoethylidene)-4-imino-4-[2-imino-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-pyridinyl]-N'-phenylbutanimidamide is [H]/N=C(\CCC(=N/c1ccccc1)/N=C(\C)N)n1ccc(-c2ccnc(Nc3ccnn3C)n2)c/c1=N\[H].
What is the InChIKey of N-(1-aminoethylidene)-4-imino-4-[2-imino-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-pyridinyl]-N'-phenylbutanimidamide?
The InChIKey is RDNINFXERATYPT-GPAWKIAZSA-N. The full InChI is InChI=1S/C25H27N11/c1-17(26)31-23(32-19-6-4-3-5-7-19)9-8-21(27)36-15-12-18(16-22(36)28)20-10-13-29-25(33-20)34-24-11-14-30-35(24)2/h3-7,10-16,27-28H,8-9H2,1-2H3,(H2,26,31,32)(H,29,33,34)/b27-21+,28-22+.
What are the key properties of N-(1-aminoethylidene)-4-imino-4-[2-imino-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-pyridinyl]-N'-phenylbutanimidamide?
N-(1-aminoethylidene)-4-imino-4-[2-imino-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-pyridinyl]-N'-phenylbutanimidamide has a molecular weight of 481.57 g/mol, XLogP of 3.61, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethylidene)-4-imino-4-[2-imino-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-pyridinyl]-N'-phenylbutanimidamide is sourced from PubChem (CID 134217118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).