1-[6-[[(1S,2R,4R,5R,6R)-6-methyl-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one

C22H24N6OS — CID 155114696

IUPAC1-[6-[[(1S,2R,4R,5R,6R)-6-methyl-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one
SMILESCSc1cnc(N[C@@H]2C[C@@H](Nc3ccc(-n4ccccc4=O)cn3)[C@H]3[C@@H](C)[C@H]32)nc1
InChIInChI=1S/C22H24N6OS/c1-13-20-16(9-17(21(13)20)27-22-24-11-15(30-2)12-25-22)26-18-7-6-14(10-23-18)28-8-4-3-5-19(28)29/h3-8,10-13,16-17,20-21H,9H2,1-2H3,(H,23,26)(H,24,25,27)/t13-,16-,17-,20-,21+/m1/s1
InChIKeyKVZJPWAEUNIWKP-PGBNIQHZSA-N
MW420.54 g/mol
LogP3.29
Rot. Bonds6

About 1-[6-[[(1S,2R,4R,5R,6R)-6-methyl-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one

1-[6-[[(1S,2R,4R,5R,6R)-6-methyl-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one (PubChem CID 155114696) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-[6-[[(1S,2R,4R,5R,6R)-6-methyl-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one.

Molecular Properties

Compound Name1-[6-[[(1S,2R,4R,5R,6R)-6-methyl-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one
PubChem CID155114696
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC Name1-[6-[[(1S,2R,4R,5R,6R)-6-methyl-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one
SMILESCSc1cnc(N[C@@H]2C[C@@H](Nc3ccc(-n4ccccc4=O)cn3)[C@H]3[C@@H](C)[C@H]32)nc1
InChIInChI=1S/C22H24N6OS/c1-13-20-16(9-17(21(13)20)27-22-24-11-15(30-2)12-25-22)26-18-7-6-14(10-23-18)28-8-4-3-5-19(28)29/h3-8,10-13,16-17,20-21H,9H2,1-2H3,(H,23,26)(H,24,25,27)/t13-,16-,17-,20-,21+/m1/s1
InChIKeyKVZJPWAEUNIWKP-PGBNIQHZSA-N
XLogP3.29
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[6-[[(1S,2R,4R,5R,6R)-6-methyl-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(1S,2R,4R,5R,6R)-6-methyl-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one?
The IUPAC name of 1-[6-[[(1S,2R,4R,5R,6R)-6-methyl-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one (CID 155114696) is 1-[6-[[(1S,2R,4R,5R,6R)-6-methyl-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one.
What is the SMILES notation for 1-[6-[[(1S,2R,4R,5R,6R)-6-methyl-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one?
The canonical SMILES for 1-[6-[[(1S,2R,4R,5R,6R)-6-methyl-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one is CSc1cnc(N[C@@H]2C[C@@H](Nc3ccc(-n4ccccc4=O)cn3)[C@H]3[C@@H](C)[C@H]32)nc1.
What is the InChIKey of 1-[6-[[(1S,2R,4R,5R,6R)-6-methyl-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one?
The InChIKey is KVZJPWAEUNIWKP-PGBNIQHZSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-13-20-16(9-17(21(13)20)27-22-24-11-15(30-2)12-25-22)26-18-7-6-14(10-23-18)28-8-4-3-5-19(28)29/h3-8,10-13,16-17,20-21H,9H2,1-2H3,(H,23,26)(H,24,25,27)/t13-,16-,17-,20-,21+/m1/s1.
What are the key properties of 1-[6-[[(1S,2R,4R,5R,6R)-6-methyl-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one?
1-[6-[[(1S,2R,4R,5R,6R)-6-methyl-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one has a molecular weight of 420.54 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(1S,2R,4R,5R,6R)-6-methyl-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one is sourced from PubChem (CID 155114696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).