(6S)-2-iodo-6-methyl-4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]morpholine

C18H21IN6O2 — CID 144795289

IUPAC(6S)-2-iodo-6-methyl-4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]morpholine
SMILESCC(C)Oc1cc2c(-c3cc(N4CC(I)O[C@@H](C)C4)ncn3)n[nH]c2cn1
InChIInChI=1S/C18H21IN6O2/c1-10(2)26-17-4-12-14(6-20-17)23-24-18(12)13-5-16(22-9-21-13)25-7-11(3)27-15(19)8-25/h4-6,9-11,15H,7-8H2,1-3H3,(H,23,24)/t11-,15?/m0/s1
InChIKeyJBRMXWBOGYHMEV-VPHXOMNUSA-N
MW480.31 g/mol
LogP3.19
Rot. Bonds4

About (6S)-2-iodo-6-methyl-4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]morpholine

(6S)-2-iodo-6-methyl-4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]morpholine (PubChem CID 144795289) has the molecular formula C18H21IN6O2 and a molecular weight of 480.31 g/mol. Its IUPAC name is (6S)-2-iodo-6-methyl-4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name(6S)-2-iodo-6-methyl-4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]morpholine
PubChem CID144795289
Molecular FormulaC18H21IN6O2
Molecular Weight480.31 g/mol
Exact Mass480.08
IUPAC Name(6S)-2-iodo-6-methyl-4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]morpholine
SMILESCC(C)Oc1cc2c(-c3cc(N4CC(I)O[C@@H](C)C4)ncn3)n[nH]c2cn1
InChIInChI=1S/C18H21IN6O2/c1-10(2)26-17-4-12-14(6-20-17)23-24-18(12)13-5-16(22-9-21-13)25-7-11(3)27-15(19)8-25/h4-6,9-11,15H,7-8H2,1-3H3,(H,23,24)/t11-,15?/m0/s1
InChIKeyJBRMXWBOGYHMEV-VPHXOMNUSA-N
XLogP3.19
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.31
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-iodo-6-methyl-4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]morpholine?
The IUPAC name of (6S)-2-iodo-6-methyl-4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]morpholine (CID 144795289) is (6S)-2-iodo-6-methyl-4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for (6S)-2-iodo-6-methyl-4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]morpholine?
The canonical SMILES for (6S)-2-iodo-6-methyl-4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]morpholine is CC(C)Oc1cc2c(-c3cc(N4CC(I)O[C@@H](C)C4)ncn3)n[nH]c2cn1.
What is the InChIKey of (6S)-2-iodo-6-methyl-4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]morpholine?
The InChIKey is JBRMXWBOGYHMEV-VPHXOMNUSA-N. The full InChI is InChI=1S/C18H21IN6O2/c1-10(2)26-17-4-12-14(6-20-17)23-24-18(12)13-5-16(22-9-21-13)25-7-11(3)27-15(19)8-25/h4-6,9-11,15H,7-8H2,1-3H3,(H,23,24)/t11-,15?/m0/s1.
What are the key properties of (6S)-2-iodo-6-methyl-4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]morpholine?
(6S)-2-iodo-6-methyl-4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]morpholine has a molecular weight of 480.31 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-iodo-6-methyl-4-[6-(5-propan-2-yloxy-1H-pyrazolo[3,4-c]pyridin-3-yl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 144795289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).