(3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]morpholine

C21H28N8O — CID 146449024

IUPAC(3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]morpholine
SMILESC[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)COC[C@@H]5C)nc34)cn2)CCN1
InChIInChI=1S/C21H28N8O/c1-13-10-28(7-6-22-13)18-5-4-16(8-23-18)19-20-17(26-27-19)9-24-21(25-20)29-14(2)11-30-12-15(29)3/h4-5,8-9,13-15,22H,6-7,10-12H2,1-3H3,(H,26,27)/t13-,14-,15+/m1/s1
InChIKeyBSVRVRYBQFKTMV-KFWWJZLASA-N
MW408.51 g/mol
LogP1.83
Rot. Bonds3

About (3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]morpholine

(3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]morpholine (PubChem CID 146449024) has the molecular formula C21H28N8O and a molecular weight of 408.51 g/mol. Its IUPAC name is (3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]morpholine.

Molecular Properties

Compound Name(3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]morpholine
PubChem CID146449024
Molecular FormulaC21H28N8O
Molecular Weight408.51 g/mol
Exact Mass408.24
IUPAC Name(3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]morpholine
SMILESC[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)COC[C@@H]5C)nc34)cn2)CCN1
InChIInChI=1S/C21H28N8O/c1-13-10-28(7-6-22-13)18-5-4-16(8-23-18)19-20-17(26-27-19)9-24-21(25-20)29-14(2)11-30-12-15(29)3/h4-5,8-9,13-15,22H,6-7,10-12H2,1-3H3,(H,26,27)/t13-,14-,15+/m1/s1
InChIKeyBSVRVRYBQFKTMV-KFWWJZLASA-N
XLogP1.83
TPSA95.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]morpholine?
The IUPAC name of (3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]morpholine (CID 146449024) is (3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]morpholine.
What is the SMILES notation for (3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]morpholine?
The canonical SMILES for (3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]morpholine is C[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)COC[C@@H]5C)nc34)cn2)CCN1.
What is the InChIKey of (3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]morpholine?
The InChIKey is BSVRVRYBQFKTMV-KFWWJZLASA-N. The full InChI is InChI=1S/C21H28N8O/c1-13-10-28(7-6-22-13)18-5-4-16(8-23-18)19-20-17(26-27-19)9-24-21(25-20)29-14(2)11-30-12-15(29)3/h4-5,8-9,13-15,22H,6-7,10-12H2,1-3H3,(H,26,27)/t13-,14-,15+/m1/s1.
What are the key properties of (3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]morpholine?
(3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]morpholine has a molecular weight of 408.51 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]morpholine is sourced from PubChem (CID 146449024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).