5-(1-methylcyclopropyl)oxy-3-[6-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]-1H-indazole

C22H26N6O — CID 90398252

IUPAC5-(1-methylcyclopropyl)oxy-3-[6-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]-1H-indazole
SMILESCN1[C@@H]2CC[C@H]1CN(c1cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn1)C2
InChIInChI=1S/C22H26N6O/c1-22(7-8-22)29-16-5-6-18-17(9-16)21(26-25-18)19-10-20(24-13-23-19)28-11-14-3-4-15(12-28)27(14)2/h5-6,9-10,13-15H,3-4,7-8,11-12H2,1-2H3,(H,25,26)/t14-,15+
InChIKeyPUDZHANXOOULMZ-GASCZTMLSA-N
MW390.49 g/mol
LogP3.23
Rot. Bonds4

About 5-(1-methylcyclopropyl)oxy-3-[6-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]-1H-indazole

5-(1-methylcyclopropyl)oxy-3-[6-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]-1H-indazole (PubChem CID 90398252) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 5-(1-methylcyclopropyl)oxy-3-[6-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]-1H-indazole.

Molecular Properties

Compound Name5-(1-methylcyclopropyl)oxy-3-[6-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]-1H-indazole
PubChem CID90398252
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name5-(1-methylcyclopropyl)oxy-3-[6-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]-1H-indazole
SMILESCN1[C@@H]2CC[C@H]1CN(c1cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn1)C2
InChIInChI=1S/C22H26N6O/c1-22(7-8-22)29-16-5-6-18-17(9-16)21(26-25-18)19-10-20(24-13-23-19)28-11-14-3-4-15(12-28)27(14)2/h5-6,9-10,13-15H,3-4,7-8,11-12H2,1-2H3,(H,25,26)/t14-,15+
InChIKeyPUDZHANXOOULMZ-GASCZTMLSA-N
XLogP3.23
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylcyclopropyl)oxy-3-[6-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]-1H-indazole?
The IUPAC name of 5-(1-methylcyclopropyl)oxy-3-[6-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]-1H-indazole (CID 90398252) is 5-(1-methylcyclopropyl)oxy-3-[6-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]-1H-indazole.
What is the SMILES notation for 5-(1-methylcyclopropyl)oxy-3-[6-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]-1H-indazole?
The canonical SMILES for 5-(1-methylcyclopropyl)oxy-3-[6-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]-1H-indazole is CN1[C@@H]2CC[C@H]1CN(c1cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn1)C2.
What is the InChIKey of 5-(1-methylcyclopropyl)oxy-3-[6-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]-1H-indazole?
The InChIKey is PUDZHANXOOULMZ-GASCZTMLSA-N. The full InChI is InChI=1S/C22H26N6O/c1-22(7-8-22)29-16-5-6-18-17(9-16)21(26-25-18)19-10-20(24-13-23-19)28-11-14-3-4-15(12-28)27(14)2/h5-6,9-10,13-15H,3-4,7-8,11-12H2,1-2H3,(H,25,26)/t14-,15+.
What are the key properties of 5-(1-methylcyclopropyl)oxy-3-[6-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]-1H-indazole?
5-(1-methylcyclopropyl)oxy-3-[6-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]-1H-indazole has a molecular weight of 390.49 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylcyclopropyl)oxy-3-[6-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]-1H-indazole is sourced from PubChem (CID 90398252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).