3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide

C20H20N6O2 — CID 155631438

IUPAC3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc3c(N)nc(N4CCOC5C[C@@H]54)nc3n2)c1
InChIInChI=1S/C20H20N6O2/c1-22-19(27)12-4-2-3-11(9-12)14-6-5-13-17(21)24-20(25-18(13)23-14)26-7-8-28-16-10-15(16)26/h2-6,9,15-16H,7-8,10H2,1H3,(H,22,27)(H2,21,23,24,25)/t15-,16?/m0/s1
InChIKeyGFEPKHMITCMKKV-VYRBHSGPSA-N
MW376.42 g/mol
LogP1.61
Rot. Bonds3

About 3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide

3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide (PubChem CID 155631438) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide
PubChem CID155631438
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc3c(N)nc(N4CCOC5C[C@@H]54)nc3n2)c1
InChIInChI=1S/C20H20N6O2/c1-22-19(27)12-4-2-3-11(9-12)14-6-5-13-17(21)24-20(25-18(13)23-14)26-7-8-28-16-10-15(16)26/h2-6,9,15-16H,7-8,10H2,1H3,(H,22,27)(H2,21,23,24,25)/t15-,16?/m0/s1
InChIKeyGFEPKHMITCMKKV-VYRBHSGPSA-N
XLogP1.61
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-amino-2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide
CID 155631478
3-[4-amino-2-(2-methyl-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl)pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide
CID 155631497
3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide
CID 25262792
3-[4-amino-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide;1-ethoxypropane
CID 160939112
N-methyl-3-[2-[(3S)-3-methylmorpholin-4-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyrimidin-7-yl]benzamide
CID 118591386
N-methyl-3-[4-[(3S)-3-methylmorpholin-4-yl]-2-[(2S)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]benzamide
CID 58279487
3-[4-amino-2-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrido[2,3-d]pyrimidin-7-yl]-N-cyclopropylbenzamide
CID 155631510
3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide
CID 147794697
3-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]benzoic acid
CID 76539908
3-[2-[(5S)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide
CID 155239057
3-[2-(2,6-dimethylmorpholin-4-yl)-4-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide
CID 123508938
3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid
CID 176671150

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide?
The IUPAC name of 3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide (CID 155631438) is 3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide?
The canonical SMILES for 3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc3c(N)nc(N4CCOC5C[C@@H]54)nc3n2)c1.
What is the InChIKey of 3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide?
The InChIKey is GFEPKHMITCMKKV-VYRBHSGPSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-22-19(27)12-4-2-3-11(9-12)14-6-5-13-17(21)24-20(25-18(13)23-14)26-7-8-28-16-10-15(16)26/h2-6,9,15-16H,7-8,10H2,1H3,(H,22,27)(H2,21,23,24,25)/t15-,16?/m0/s1.
What are the key properties of 3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide?
3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide has a molecular weight of 376.42 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide is sourced from PubChem (CID 155631438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).