N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(pyrimidin-2-ylamino)benzamide

C23H20N8O5 — CID 171750975

IUPACN-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(pyrimidin-2-ylamino)benzamide
SMILESN#C[C@@]1(c2ccc3c(NC(=O)c4ccc(Nc5ncccn5)cc4)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H20N8O5/c24-11-23(19(34)18(33)16(10-32)36-23)17-7-6-15-20(27-12-28-31(15)17)30-21(35)13-2-4-14(5-3-13)29-22-25-8-1-9-26-22/h1-9,12,16,18-19,32-34H,10H2,(H,25,26,29)(H,27,28,30,35)/t16-,18-,19-,23+/m1/s1
InChIKeyMMZDMPRQGJWQQQ-UYCVCSCRSA-N
MW488.46 g/mol
LogP0.35
Rot. Bonds6

About N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(pyrimidin-2-ylamino)benzamide

N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(pyrimidin-2-ylamino)benzamide (PubChem CID 171750975) has the molecular formula C23H20N8O5 and a molecular weight of 488.46 g/mol. Its IUPAC name is N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(pyrimidin-2-ylamino)benzamide.

Molecular Properties

Compound NameN-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(pyrimidin-2-ylamino)benzamide
PubChem CID171750975
Molecular FormulaC23H20N8O5
Molecular Weight488.46 g/mol
Exact Mass488.16
IUPAC NameN-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(pyrimidin-2-ylamino)benzamide
SMILESN#C[C@@]1(c2ccc3c(NC(=O)c4ccc(Nc5ncccn5)cc4)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H20N8O5/c24-11-23(19(34)18(33)16(10-32)36-23)17-7-6-15-20(27-12-28-31(15)17)30-21(35)13-2-4-14(5-3-13)29-22-25-8-1-9-26-22/h1-9,12,16,18-19,32-34H,10H2,(H,25,26,29)(H,27,28,30,35)/t16-,18-,19-,23+/m1/s1
InChIKeyMMZDMPRQGJWQQQ-UYCVCSCRSA-N
XLogP0.35
TPSA190.81 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.46
LogP ≤ 50.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(pyrimidin-2-ylamino)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(pyrimidin-2-ylamino)benzamide?
The IUPAC name of N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(pyrimidin-2-ylamino)benzamide (CID 171750975) is N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(pyrimidin-2-ylamino)benzamide.
What is the SMILES notation for N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(pyrimidin-2-ylamino)benzamide?
The canonical SMILES for N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(pyrimidin-2-ylamino)benzamide is N#C[C@@]1(c2ccc3c(NC(=O)c4ccc(Nc5ncccn5)cc4)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(pyrimidin-2-ylamino)benzamide?
The InChIKey is MMZDMPRQGJWQQQ-UYCVCSCRSA-N. The full InChI is InChI=1S/C23H20N8O5/c24-11-23(19(34)18(33)16(10-32)36-23)17-7-6-15-20(27-12-28-31(15)17)30-21(35)13-2-4-14(5-3-13)29-22-25-8-1-9-26-22/h1-9,12,16,18-19,32-34H,10H2,(H,25,26,29)(H,27,28,30,35)/t16-,18-,19-,23+/m1/s1.
What are the key properties of N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(pyrimidin-2-ylamino)benzamide?
N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(pyrimidin-2-ylamino)benzamide has a molecular weight of 488.46 g/mol, XLogP of 0.35, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-4-(pyrimidin-2-ylamino)benzamide is sourced from PubChem (CID 171750975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).