N-[(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-amine

C22H22N6OS — CID 75216468

IUPACN-[(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-amine
SMILESCc1cccc(C=NNc2cc(N3CCOCC3)n3nc(-c4cccs4)cc3n2)c1
InChIInChI=1S/C22H22N6OS/c1-16-4-2-5-17(12-16)15-23-25-20-14-22(27-7-9-29-10-8-27)28-21(24-20)13-18(26-28)19-6-3-11-30-19/h2-6,11-15H,7-10H2,1H3,(H,24,25)
InChIKeyPTRUPJMYMKTHQX-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.05
Rot. Bonds5

About N-[(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-amine

N-[(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 75216468) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is N-[(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID75216468
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC NameN-[(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-amine
SMILESCc1cccc(C=NNc2cc(N3CCOCC3)n3nc(-c4cccs4)cc3n2)c1
InChIInChI=1S/C22H22N6OS/c1-16-4-2-5-17(12-16)15-23-25-20-14-22(27-7-9-29-10-8-27)28-21(24-20)13-18(26-28)19-6-3-11-30-19/h2-6,11-15H,7-10H2,1H3,(H,24,25)
InChIKeyPTRUPJMYMKTHQX-UHFFFAOYSA-N
XLogP4.05
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of N-[(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-amine (CID 75216468) is N-[(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for N-[(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for N-[(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-amine is Cc1cccc(C=NNc2cc(N3CCOCC3)n3nc(-c4cccs4)cc3n2)c1.
What is the InChIKey of N-[(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is PTRUPJMYMKTHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-16-4-2-5-17(12-16)15-23-25-20-14-22(27-7-9-29-10-8-27)28-21(24-20)13-18(26-28)19-6-3-11-30-19/h2-6,11-15H,7-10H2,1H3,(H,24,25).
What are the key properties of N-[(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-amine?
N-[(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 418.53 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methylideneamino]-7-morpholin-4-yl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 75216468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).