5-chloro-2-[(2S)-1-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C24H21ClN8O2 — CID 136961338

IUPAC5-chloro-2-[(2S)-1-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC/C(=N\O)c1c[nH]c2ncnc(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIInChI=1S/C24H21ClN8O2/c1-14(30-35)16-12-26-21-19(16)23(28-13-27-21)31-10-5-8-18(31)22-29-32-11-9-17(25)20(32)24(34)33(22)15-6-3-2-4-7-15/h2-4,6-7,9,11-13,18,35H,5,8,10H2,1H3,(H,26,27,28)/b30-14+/t18-/m0/s1
InChIKeyIPDVLYFKXPUKAD-HYJDQMTASA-N
MW488.94 g/mol
LogP3.95
Rot. Bonds4

About 5-chloro-2-[(2S)-1-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

5-chloro-2-[(2S)-1-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 136961338) has the molecular formula C24H21ClN8O2 and a molecular weight of 488.94 g/mol. Its IUPAC name is 5-chloro-2-[(2S)-1-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-chloro-2-[(2S)-1-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID136961338
Molecular FormulaC24H21ClN8O2
Molecular Weight488.94 g/mol
Exact Mass488.15
IUPAC Name5-chloro-2-[(2S)-1-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC/C(=N\O)c1c[nH]c2ncnc(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIInChI=1S/C24H21ClN8O2/c1-14(30-35)16-12-26-21-19(16)23(28-13-27-21)31-10-5-8-18(31)22-29-32-11-9-17(25)20(32)24(34)33(22)15-6-3-2-4-7-15/h2-4,6-7,9,11-13,18,35H,5,8,10H2,1H3,(H,26,27,28)/b30-14+/t18-/m0/s1
InChIKeyIPDVLYFKXPUKAD-HYJDQMTASA-N
XLogP3.95
TPSA116.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.94
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 5-chloro-2-[(2S)-1-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-chloro-2-[(2S)-1-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 136961338) is 5-chloro-2-[(2S)-1-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-chloro-2-[(2S)-1-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-chloro-2-[(2S)-1-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is C/C(=N\O)c1c[nH]c2ncnc(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12.
What is the InChIKey of 5-chloro-2-[(2S)-1-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is IPDVLYFKXPUKAD-HYJDQMTASA-N. The full InChI is InChI=1S/C24H21ClN8O2/c1-14(30-35)16-12-26-21-19(16)23(28-13-27-21)31-10-5-8-18(31)22-29-32-11-9-17(25)20(32)24(34)33(22)15-6-3-2-4-7-15/h2-4,6-7,9,11-13,18,35H,5,8,10H2,1H3,(H,26,27,28)/b30-14+/t18-/m0/s1.
What are the key properties of 5-chloro-2-[(2S)-1-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
5-chloro-2-[(2S)-1-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 488.94 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2S)-1-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136961338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).