(2S,6R)-2,6-dimethyl-4-[6-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]pyrimidin-4-yl]morpholine

C20H21N7O — CID 90398647

IUPAC(2S,6R)-2,6-dimethyl-4-[6-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
SMILESC[C@@H]1CN(c2cc(-c3n[nH]c4ccc(-c5cn[nH]c5)cc34)ncn2)C[C@H](C)O1
InChIInChI=1S/C20H21N7O/c1-12-9-27(10-13(2)28-12)19-6-18(21-11-22-19)20-16-5-14(15-7-23-24-8-15)3-4-17(16)25-26-20/h3-8,11-13H,9-10H2,1-2H3,(H,23,24)(H,25,26)/t12-,13+
InChIKeyHCZZYEGANIFLGS-BETUJISGSA-N
MW375.44 g/mol
LogP3.02
Rot. Bonds3

About (2S,6R)-2,6-dimethyl-4-[6-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]pyrimidin-4-yl]morpholine

(2S,6R)-2,6-dimethyl-4-[6-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]pyrimidin-4-yl]morpholine (PubChem CID 90398647) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is (2S,6R)-2,6-dimethyl-4-[6-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name(2S,6R)-2,6-dimethyl-4-[6-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
PubChem CID90398647
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name(2S,6R)-2,6-dimethyl-4-[6-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
SMILESC[C@@H]1CN(c2cc(-c3n[nH]c4ccc(-c5cn[nH]c5)cc34)ncn2)C[C@H](C)O1
InChIInChI=1S/C20H21N7O/c1-12-9-27(10-13(2)28-12)19-6-18(21-11-22-19)20-16-5-14(15-7-23-24-8-15)3-4-17(16)25-26-20/h3-8,11-13H,9-10H2,1-2H3,(H,23,24)(H,25,26)/t12-,13+
InChIKeyHCZZYEGANIFLGS-BETUJISGSA-N
XLogP3.02
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2,6-dimethyl-4-[6-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]pyrimidin-4-yl]morpholine?
The IUPAC name of (2S,6R)-2,6-dimethyl-4-[6-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]pyrimidin-4-yl]morpholine (CID 90398647) is (2S,6R)-2,6-dimethyl-4-[6-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]pyrimidin-4-yl]morpholine.
What is the SMILES notation for (2S,6R)-2,6-dimethyl-4-[6-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]pyrimidin-4-yl]morpholine?
The canonical SMILES for (2S,6R)-2,6-dimethyl-4-[6-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]pyrimidin-4-yl]morpholine is C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(-c5cn[nH]c5)cc34)ncn2)C[C@H](C)O1.
What is the InChIKey of (2S,6R)-2,6-dimethyl-4-[6-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]pyrimidin-4-yl]morpholine?
The InChIKey is HCZZYEGANIFLGS-BETUJISGSA-N. The full InChI is InChI=1S/C20H21N7O/c1-12-9-27(10-13(2)28-12)19-6-18(21-11-22-19)20-16-5-14(15-7-23-24-8-15)3-4-17(16)25-26-20/h3-8,11-13H,9-10H2,1-2H3,(H,23,24)(H,25,26)/t12-,13+.
What are the key properties of (2S,6R)-2,6-dimethyl-4-[6-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]pyrimidin-4-yl]morpholine?
(2S,6R)-2,6-dimethyl-4-[6-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]pyrimidin-4-yl]morpholine has a molecular weight of 375.44 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2,6-dimethyl-4-[6-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 90398647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).