N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylmorpholine-4-carboxamide

C20H24N8O2S — CID 146253340

IUPACN-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylmorpholine-4-carboxamide
SMILESCCN(Cc1nc2c(N)nc3cc(-c4ccn[nH]4)sc3c2n1C)C(=O)N1CCOCC1
InChIInChI=1S/C20H24N8O2S/c1-3-27(20(29)28-6-8-30-9-7-28)11-15-24-16-17(26(15)2)18-13(23-19(16)21)10-14(31-18)12-4-5-22-25-12/h4-5,10H,3,6-9,11H2,1-2H3,(H2,21,23)(H,22,25)
InChIKeyOUOMOVAELVMXEK-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.43
Rot. Bonds4

About N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylmorpholine-4-carboxamide

N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylmorpholine-4-carboxamide (PubChem CID 146253340) has the molecular formula C20H24N8O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylmorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylmorpholine-4-carboxamide
PubChem CID146253340
Molecular FormulaC20H24N8O2S
Molecular Weight440.53 g/mol
Exact Mass440.17
IUPAC NameN-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylmorpholine-4-carboxamide
SMILESCCN(Cc1nc2c(N)nc3cc(-c4ccn[nH]4)sc3c2n1C)C(=O)N1CCOCC1
InChIInChI=1S/C20H24N8O2S/c1-3-27(20(29)28-6-8-30-9-7-28)11-15-24-16-17(26(15)2)18-13(23-19(16)21)10-14(31-18)12-4-5-22-25-12/h4-5,10H,3,6-9,11H2,1-2H3,(H2,21,23)(H,22,25)
InChIKeyOUOMOVAELVMXEK-UHFFFAOYSA-N
XLogP2.43
TPSA118.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylmorpholine-4-carboxamide?
The IUPAC name of N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylmorpholine-4-carboxamide (CID 146253340) is N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylmorpholine-4-carboxamide.
What is the SMILES notation for N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylmorpholine-4-carboxamide?
The canonical SMILES for N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylmorpholine-4-carboxamide is CCN(Cc1nc2c(N)nc3cc(-c4ccn[nH]4)sc3c2n1C)C(=O)N1CCOCC1.
What is the InChIKey of N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylmorpholine-4-carboxamide?
The InChIKey is OUOMOVAELVMXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O2S/c1-3-27(20(29)28-6-8-30-9-7-28)11-15-24-16-17(26(15)2)18-13(23-19(16)21)10-14(31-18)12-4-5-22-25-12/h4-5,10H,3,6-9,11H2,1-2H3,(H2,21,23)(H,22,25).
What are the key properties of N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylmorpholine-4-carboxamide?
N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylmorpholine-4-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-amino-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-4-yl]methyl]-N-ethylmorpholine-4-carboxamide is sourced from PubChem (CID 146253340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).