3-methylimino-N'-[5-(1-methylpiperidin-4-yl)oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]but-1-ene-1,4-diamine

C20H31N7O — CID 174037688

IUPAC3-methylimino-N'-[5-(1-methylpiperidin-4-yl)oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]but-1-ene-1,4-diamine
SMILESC/N=C(\C=CN)CNc1cc(OC2CCN(C)CC2)nc2c(C(C)C)cnn12
InChIInChI=1S/C20H31N7O/c1-14(2)17-13-24-27-18(23-12-15(22-3)5-8-21)11-19(25-20(17)27)28-16-6-9-26(4)10-7-16/h5,8,11,13-14,16,23H,6-7,9-10,12,21H2,1-4H3/b8-5?,22-15+
InChIKeyPTCFTEDLJCOEKI-VYWBCFOTSA-N
MW385.52 g/mol
LogP2.28
Rot. Bonds7

About 3-methylimino-N'-[5-(1-methylpiperidin-4-yl)oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]but-1-ene-1,4-diamine

3-methylimino-N'-[5-(1-methylpiperidin-4-yl)oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]but-1-ene-1,4-diamine (PubChem CID 174037688) has the molecular formula C20H31N7O and a molecular weight of 385.52 g/mol. Its IUPAC name is 3-methylimino-N'-[5-(1-methylpiperidin-4-yl)oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]but-1-ene-1,4-diamine.

Molecular Properties

Compound Name3-methylimino-N'-[5-(1-methylpiperidin-4-yl)oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]but-1-ene-1,4-diamine
PubChem CID174037688
Molecular FormulaC20H31N7O
Molecular Weight385.52 g/mol
Exact Mass385.26
IUPAC Name3-methylimino-N'-[5-(1-methylpiperidin-4-yl)oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]but-1-ene-1,4-diamine
SMILESC/N=C(\C=CN)CNc1cc(OC2CCN(C)CC2)nc2c(C(C)C)cnn12
InChIInChI=1S/C20H31N7O/c1-14(2)17-13-24-27-18(23-12-15(22-3)5-8-21)11-19(25-20(17)27)28-16-6-9-26(4)10-7-16/h5,8,11,13-14,16,23H,6-7,9-10,12,21H2,1-4H3/b8-5?,22-15+
InChIKeyPTCFTEDLJCOEKI-VYWBCFOTSA-N
XLogP2.28
TPSA93.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylimino-N'-[5-(1-methylpiperidin-4-yl)oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]but-1-ene-1,4-diamine?
The IUPAC name of 3-methylimino-N'-[5-(1-methylpiperidin-4-yl)oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]but-1-ene-1,4-diamine (CID 174037688) is 3-methylimino-N'-[5-(1-methylpiperidin-4-yl)oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]but-1-ene-1,4-diamine.
What is the SMILES notation for 3-methylimino-N'-[5-(1-methylpiperidin-4-yl)oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]but-1-ene-1,4-diamine?
The canonical SMILES for 3-methylimino-N'-[5-(1-methylpiperidin-4-yl)oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]but-1-ene-1,4-diamine is C/N=C(\C=CN)CNc1cc(OC2CCN(C)CC2)nc2c(C(C)C)cnn12.
What is the InChIKey of 3-methylimino-N'-[5-(1-methylpiperidin-4-yl)oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]but-1-ene-1,4-diamine?
The InChIKey is PTCFTEDLJCOEKI-VYWBCFOTSA-N. The full InChI is InChI=1S/C20H31N7O/c1-14(2)17-13-24-27-18(23-12-15(22-3)5-8-21)11-19(25-20(17)27)28-16-6-9-26(4)10-7-16/h5,8,11,13-14,16,23H,6-7,9-10,12,21H2,1-4H3/b8-5?,22-15+.
What are the key properties of 3-methylimino-N'-[5-(1-methylpiperidin-4-yl)oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]but-1-ene-1,4-diamine?
3-methylimino-N'-[5-(1-methylpiperidin-4-yl)oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]but-1-ene-1,4-diamine has a molecular weight of 385.52 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylimino-N'-[5-(1-methylpiperidin-4-yl)oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]but-1-ene-1,4-diamine is sourced from PubChem (CID 174037688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).