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

C21H22N6OS — CID 154604275

IUPAC1-[6-[[(1S,2R,4R,5R)-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]3C[C@H]32)nc1
InChIInChI=1S/C21H22N6OS/c1-29-14-11-23-21(24-12-14)26-18-9-17(15-8-16(15)18)25-19-6-5-13(10-22-19)27-7-3-2-4-20(27)28/h2-7,10-12,15-18H,8-9H2,1H3,(H,22,25)(H,23,24,26)/t15-,16+,17+,18+/m0/s1
InChIKeyKLQWZBPKMNRWLE-BSDSXHPESA-N
MW406.52 g/mol
LogP3.05
Rot. Bonds6

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

1-[6-[[(1S,2R,4R,5R)-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one (PubChem CID 154604275) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 1-[6-[[(1S,2R,4R,5R)-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)-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one
PubChem CID154604275
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name1-[6-[[(1S,2R,4R,5R)-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]3C[C@H]32)nc1
InChIInChI=1S/C21H22N6OS/c1-29-14-11-23-21(24-12-14)26-18-9-17(15-8-16(15)18)25-19-6-5-13(10-22-19)27-7-3-2-4-20(27)28/h2-7,10-12,15-18H,8-9H2,1H3,(H,22,25)(H,23,24,26)/t15-,16+,17+,18+/m0/s1
InChIKeyKLQWZBPKMNRWLE-BSDSXHPESA-N
XLogP3.05
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

N-[3-[[2-[[6-(dimethylamino)-3-pyridinyl]amino]-5-methylsulfinylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 73438272
US11248001, Example 454
CID 154653820
US11248001, Example 464
CID 154653620
US11248001, Example 223
CID 154604124
US11248001, Example 495
CID 154653442
US11248001, Example 451
CID 154653463
US11248001, Example 400
CID 154653511
US11248001, Example 445
CID 154653521
US11248001, Example 447
CID 154653522
US11248001, Example 224
CID 154653601
US11248001, Example 503
CID 154653655
US11248001, Example 401
CID 154653665

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(1S,2R,4R,5R)-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)-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one (CID 154604275) is 1-[6-[[(1S,2R,4R,5R)-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)-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)-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]3C[C@H]32)nc1.
What is the InChIKey of 1-[6-[[(1S,2R,4R,5R)-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one?
The InChIKey is KLQWZBPKMNRWLE-BSDSXHPESA-N. The full InChI is InChI=1S/C21H22N6OS/c1-29-14-11-23-21(24-12-14)26-18-9-17(15-8-16(15)18)25-19-6-5-13(10-22-19)27-7-3-2-4-20(27)28/h2-7,10-12,15-18H,8-9H2,1H3,(H,22,25)(H,23,24,26)/t15-,16+,17+,18+/m0/s1.
What are the key properties of 1-[6-[[(1S,2R,4R,5R)-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one?
1-[6-[[(1S,2R,4R,5R)-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one has a molecular weight of 406.52 g/mol, XLogP of 3.05, 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)-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one is sourced from PubChem (CID 154604275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).