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

C28H31N5OS — CID 25356628

IUPAC(7R)-7-methyl-2-(morpholin-4-ylmethyl)-N-[(R)-phenyl(pyridin-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N[C@H](c4ccccc4)c4ccccn4)c23)C1
InChIInChI=1S/C28H31N5OS/c1-19-10-11-21-23(17-19)35-28-25(21)27(30-24(31-28)18-33-13-15-34-16-14-33)32-26(20-7-3-2-4-8-20)22-9-5-6-12-29-22/h2-9,12,19,26H,10-11,13-18H2,1H3,(H,30,31,32)/t19-,26-/m1/s1
InChIKeyXJYBPYDBRLGFSK-NIYFSFCBSA-N
MW485.66 g/mol
LogP5.24
Rot. Bonds6

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

(7R)-7-methyl-2-(morpholin-4-ylmethyl)-N-[(R)-phenyl(pyridin-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 25356628) has the molecular formula C28H31N5OS and a molecular weight of 485.66 g/mol. Its IUPAC name is (7R)-7-methyl-2-(morpholin-4-ylmethyl)-N-[(R)-phenyl(pyridin-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name(7R)-7-methyl-2-(morpholin-4-ylmethyl)-N-[(R)-phenyl(pyridin-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID25356628
Molecular FormulaC28H31N5OS
Molecular Weight485.66 g/mol
Exact Mass485.22
IUPAC Name(7R)-7-methyl-2-(morpholin-4-ylmethyl)-N-[(R)-phenyl(pyridin-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N[C@H](c4ccccc4)c4ccccn4)c23)C1
InChIInChI=1S/C28H31N5OS/c1-19-10-11-21-23(17-19)35-28-25(21)27(30-24(31-28)18-33-13-15-34-16-14-33)32-26(20-7-3-2-4-8-20)22-9-5-6-12-29-22/h2-9,12,19,26H,10-11,13-18H2,1H3,(H,30,31,32)/t19-,26-/m1/s1
InChIKeyXJYBPYDBRLGFSK-NIYFSFCBSA-N
XLogP5.24
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.66
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7R)-7-methyl-2-(morpholin-4-ylmethyl)-N-[(R)-phenyl(pyridin-2-yl)methyl]-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 (7R)-7-methyl-2-(morpholin-4-ylmethyl)-N-[(R)-phenyl(pyridin-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of (7R)-7-methyl-2-(morpholin-4-ylmethyl)-N-[(R)-phenyl(pyridin-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 25356628) is (7R)-7-methyl-2-(morpholin-4-ylmethyl)-N-[(R)-phenyl(pyridin-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for (7R)-7-methyl-2-(morpholin-4-ylmethyl)-N-[(R)-phenyl(pyridin-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for (7R)-7-methyl-2-(morpholin-4-ylmethyl)-N-[(R)-phenyl(pyridin-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N[C@H](c4ccccc4)c4ccccn4)c23)C1.
What is the InChIKey of (7R)-7-methyl-2-(morpholin-4-ylmethyl)-N-[(R)-phenyl(pyridin-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XJYBPYDBRLGFSK-NIYFSFCBSA-N. The full InChI is InChI=1S/C28H31N5OS/c1-19-10-11-21-23(17-19)35-28-25(21)27(30-24(31-28)18-33-13-15-34-16-14-33)32-26(20-7-3-2-4-8-20)22-9-5-6-12-29-22/h2-9,12,19,26H,10-11,13-18H2,1H3,(H,30,31,32)/t19-,26-/m1/s1.
What are the key properties of (7R)-7-methyl-2-(morpholin-4-ylmethyl)-N-[(R)-phenyl(pyridin-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
(7R)-7-methyl-2-(morpholin-4-ylmethyl)-N-[(R)-phenyl(pyridin-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 485.66 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-2-(morpholin-4-ylmethyl)-N-[(R)-phenyl(pyridin-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 25356628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).