N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C22H30N6OS — CID 133378161

IUPACN-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCc1cc(CC(C)Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)n[nH]1
InChIInChI=1S/C22H30N6OS/c1-14(11-16-12-15(2)26-27-16)23-21-20-17-5-3-4-6-18(17)30-22(20)25-19(24-21)13-28-7-9-29-10-8-28/h12,14H,3-11,13H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyKFDLAZQDHXQSAT-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.48
Rot. Bonds6

About N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 133378161) has the molecular formula C22H30N6OS and a molecular weight of 426.59 g/mol. Its IUPAC name is N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID133378161
Molecular FormulaC22H30N6OS
Molecular Weight426.59 g/mol
Exact Mass426.22
IUPAC NameN-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCc1cc(CC(C)Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)n[nH]1
InChIInChI=1S/C22H30N6OS/c1-14(11-16-12-15(2)26-27-16)23-21-20-17-5-3-4-6-18(17)30-22(20)25-19(24-21)13-28-7-9-29-10-8-28/h12,14H,3-11,13H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyKFDLAZQDHXQSAT-UHFFFAOYSA-N
XLogP3.48
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 133378161) is N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is Cc1cc(CC(C)Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)n[nH]1.
What is the InChIKey of N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is KFDLAZQDHXQSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6OS/c1-14(11-16-12-15(2)26-27-16)23-21-20-17-5-3-4-6-18(17)30-22(20)25-19(24-21)13-28-7-9-29-10-8-28/h12,14H,3-11,13H2,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 426.59 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 133378161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).