N-[1-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine

C23H25ClFN5O2 — CID 166538535

IUPACN-[1-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine
SMILESCC(Nc1ncnc2ccc(O[C@H]3CCNC3)nc12)c1ccc(OCC2CC2)c(Cl)c1F
InChIInChI=1S/C23H25ClFN5O2/c1-13(16-4-6-18(20(24)21(16)25)31-11-14-2-3-14)29-23-22-17(27-12-28-23)5-7-19(30-22)32-15-8-9-26-10-15/h4-7,12-15,26H,2-3,8-11H2,1H3,(H,27,28,29)/t13?,15-/m0/s1
InChIKeyYTQZAOYNIVRDNW-WUJWULDRSA-N
MW457.94 g/mol
LogP4.52
Rot. Bonds8

About N-[1-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine

N-[1-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine (PubChem CID 166538535) has the molecular formula C23H25ClFN5O2 and a molecular weight of 457.94 g/mol. Its IUPAC name is N-[1-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine
PubChem CID166538535
Molecular FormulaC23H25ClFN5O2
Molecular Weight457.94 g/mol
Exact Mass457.17
IUPAC NameN-[1-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine
SMILESCC(Nc1ncnc2ccc(O[C@H]3CCNC3)nc12)c1ccc(OCC2CC2)c(Cl)c1F
InChIInChI=1S/C23H25ClFN5O2/c1-13(16-4-6-18(20(24)21(16)25)31-11-14-2-3-14)29-23-22-17(27-12-28-23)5-7-19(30-22)32-15-8-9-26-10-15/h4-7,12-15,26H,2-3,8-11H2,1H3,(H,27,28,29)/t13?,15-/m0/s1
InChIKeyYTQZAOYNIVRDNW-WUJWULDRSA-N
XLogP4.52
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(1S)-1-(3-chloro-2-fluorophenyl)ethoxy]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidine
CID 166538486
N-[2,3-difluoro-4-(1-methylcyclobutyl)oxyphenyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine
CID 166538265
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
N-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]-6-(1,6-diazaspiro[3.3]heptan-6-yl)pyrido[3,2-d]pyrimidin-4-amine
CID 166539416
N-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]-6-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,2-d]pyrimidin-4-amine
CID 175832595
1-[(3S)-3-[4-[3-chloro-2-fluoro-4-(oxetan-3-ylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 156532211
6-chloro-N-[3-chloro-2-fluoro-4-(oxetan-3-ylmethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 166540318
N-(3-chloro-2-fluorophenyl)-7-fluoro-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine
CID 156505416
6-chloro-N-[3-chloro-2-fluoro-4-(oxolan-3-ylmethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 166539594
2-chloro-6-pyrrolidin-3-yloxypyridine
CID 87733197
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
tert-butyl (3S)-3-[4-[4-chloro-3-(cyclopropylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 166538445

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[1-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine (CID 166538535) is N-[1-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine is CC(Nc1ncnc2ccc(O[C@H]3CCNC3)nc12)c1ccc(OCC2CC2)c(Cl)c1F.
What is the InChIKey of N-[1-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is YTQZAOYNIVRDNW-WUJWULDRSA-N. The full InChI is InChI=1S/C23H25ClFN5O2/c1-13(16-4-6-18(20(24)21(16)25)31-11-14-2-3-14)29-23-22-17(27-12-28-23)5-7-19(30-22)32-15-8-9-26-10-15/h4-7,12-15,26H,2-3,8-11H2,1H3,(H,27,28,29)/t13?,15-/m0/s1.
What are the key properties of N-[1-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine?
N-[1-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 457.94 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-chloro-4-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-6-[(3S)-pyrrolidin-3-yl]oxypyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 166538535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).