6-iodo-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine

C20H19IN8O — CID 11409698

IUPAC6-iodo-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine
SMILESCc1cc(Nc2cc(I)nc(N3CCC[C@H]3c3cc(-c4ccccn4)no3)n2)n[nH]1
InChIInChI=1S/C20H19IN8O/c1-12-9-19(27-26-12)24-18-11-17(21)23-20(25-18)29-8-4-6-15(29)16-10-14(28-30-16)13-5-2-3-7-22-13/h2-3,5,7,9-11,15H,4,6,8H2,1H3,(H2,23,24,25,26,27)/t15-/m0/s1
InChIKeyWEPWYWHZMIMPSJ-HNNXBMFYSA-N
MW514.33 g/mol
LogP4.25
Rot. Bonds5

About 6-iodo-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine

6-iodo-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine (PubChem CID 11409698) has the molecular formula C20H19IN8O and a molecular weight of 514.33 g/mol. Its IUPAC name is 6-iodo-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-iodo-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine
PubChem CID11409698
Molecular FormulaC20H19IN8O
Molecular Weight514.33 g/mol
Exact Mass514.07
IUPAC Name6-iodo-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine
SMILESCc1cc(Nc2cc(I)nc(N3CCC[C@H]3c3cc(-c4ccccn4)no3)n2)n[nH]1
InChIInChI=1S/C20H19IN8O/c1-12-9-19(27-26-12)24-18-11-17(21)23-20(25-18)29-8-4-6-15(29)16-10-14(28-30-16)13-5-2-3-7-22-13/h2-3,5,7,9-11,15H,4,6,8H2,1H3,(H2,23,24,25,26,27)/t15-/m0/s1
InChIKeyWEPWYWHZMIMPSJ-HNNXBMFYSA-N
XLogP4.25
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.33
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 6-iodo-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine (CID 11409698) is 6-iodo-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-iodo-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 6-iodo-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine is Cc1cc(Nc2cc(I)nc(N3CCC[C@H]3c3cc(-c4ccccn4)no3)n2)n[nH]1.
What is the InChIKey of 6-iodo-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine?
The InChIKey is WEPWYWHZMIMPSJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19IN8O/c1-12-9-19(27-26-12)24-18-11-17(21)23-20(25-18)29-8-4-6-15(29)16-10-14(28-30-16)13-5-2-3-7-22-13/h2-3,5,7,9-11,15H,4,6,8H2,1H3,(H2,23,24,25,26,27)/t15-/m0/s1.
What are the key properties of 6-iodo-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine?
6-iodo-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine has a molecular weight of 514.33 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 11409698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).