N-[2,3-difluoro-4-(1-methylcyclobutyl)oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine

C22H23F2N5O2 — CID 166538265

IUPACN-[2,3-difluoro-4-(1-methylcyclobutyl)oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine
SMILESCC1(Oc2ccc(Nc3ncnc4ccc(O[C@H]5CCNC5)nc34)c(F)c2F)CCC1
InChIInChI=1S/C22H23F2N5O2/c1-22(8-2-9-22)31-16-5-3-14(18(23)19(16)24)28-21-20-15(26-12-27-21)4-6-17(29-20)30-13-7-10-25-11-13/h3-6,12-13,25H,2,7-11H2,1H3,(H,26,27,28)/t13-/m0/s1
InChIKeyJNONEMGTIYTAIS-ZDUSSCGKSA-N
MW427.46 g/mol
LogP4.11
Rot. Bonds6

About N-[2,3-difluoro-4-(1-methylcyclobutyl)oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine

N-[2,3-difluoro-4-(1-methylcyclobutyl)oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine (PubChem CID 166538265) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[2,3-difluoro-4-(1-methylcyclobutyl)oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2,3-difluoro-4-(1-methylcyclobutyl)oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine
PubChem CID166538265
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC NameN-[2,3-difluoro-4-(1-methylcyclobutyl)oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine
SMILESCC1(Oc2ccc(Nc3ncnc4ccc(O[C@H]5CCNC5)nc34)c(F)c2F)CCC1
InChIInChI=1S/C22H23F2N5O2/c1-22(8-2-9-22)31-16-5-3-14(18(23)19(16)24)28-21-20-15(26-12-27-21)4-6-17(29-20)30-13-7-10-25-11-13/h3-6,12-13,25H,2,7-11H2,1H3,(H,26,27,28)/t13-/m0/s1
InChIKeyJNONEMGTIYTAIS-ZDUSSCGKSA-N
XLogP4.11
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine
CID 166538535
tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclobutyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 166538220
N-(3-chloro-2-fluorophenyl)-7-fluoro-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine
CID 156505416
4-[(1S)-1-(3-chloro-2-fluorophenyl)ethoxy]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidine
CID 166538486
1-[(3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 166538373
N-(3,4-dichloro-2-fluorophenyl)-6-[(3R)-piperidin-3-yl]pyrido[3,2-d]pyrimidin-4-amine
CID 166540129
1-[(3S)-3-[4-[2,3-difluoro-4-[[(3R)-oxolan-3-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 166538393
N-(3,4-dichloro-2-fluorophenyl)-7-methoxy-6-piperidin-3-yloxyquinazolin-4-amine;hydrochloride
CID 167487925
1-[(3S)-3-[4-[3-chloro-4-(cyclopropylmethoxy)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 156532206
6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methylpyrido[3,2-d]pyrimidin-4-amine
CID 156505188
N-(3-chloro-2,5-difluorophenyl)-7-methoxy-6-[(3S)-pyrrolidin-3-yl]oxyquinazolin-4-amine
CID 68750156
tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[[(2R)-oxolan-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 166538203

Frequently Asked Questions

What is the IUPAC name of N-[2,3-difluoro-4-(1-methylcyclobutyl)oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[2,3-difluoro-4-(1-methylcyclobutyl)oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine (CID 166538265) is N-[2,3-difluoro-4-(1-methylcyclobutyl)oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2,3-difluoro-4-(1-methylcyclobutyl)oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[2,3-difluoro-4-(1-methylcyclobutyl)oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine is CC1(Oc2ccc(Nc3ncnc4ccc(O[C@H]5CCNC5)nc34)c(F)c2F)CCC1.
What is the InChIKey of N-[2,3-difluoro-4-(1-methylcyclobutyl)oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is JNONEMGTIYTAIS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-22(8-2-9-22)31-16-5-3-14(18(23)19(16)24)28-21-20-15(26-12-27-21)4-6-17(29-20)30-13-7-10-25-11-13/h3-6,12-13,25H,2,7-11H2,1H3,(H,26,27,28)/t13-/m0/s1.
What are the key properties of N-[2,3-difluoro-4-(1-methylcyclobutyl)oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine?
N-[2,3-difluoro-4-(1-methylcyclobutyl)oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 427.46 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-difluoro-4-(1-methylcyclobutyl)oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 166538265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).