(3S)-1-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methyl]-3-methylpyrrolidin-3-ol

C21H23BrN4O — CID 135148331

IUPAC(3S)-1-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methyl]-3-methylpyrrolidin-3-ol
SMILESCc1c(Br)cccc1Nc1nccc2cc(CN3CC[C@](C)(O)C3)cnc12
InChIInChI=1S/C21H23BrN4O/c1-14-17(22)4-3-5-18(14)25-20-19-16(6-8-23-20)10-15(11-24-19)12-26-9-7-21(2,27)13-26/h3-6,8,10-11,27H,7,9,12-13H2,1-2H3,(H,23,25)/t21-/m0/s1
InChIKeyBHZCOFDGTMWAHL-NRFANRHFSA-N
MW427.35 g/mol
LogP4.40
Rot. Bonds4

About (3S)-1-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methyl]-3-methylpyrrolidin-3-ol

(3S)-1-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methyl]-3-methylpyrrolidin-3-ol (PubChem CID 135148331) has the molecular formula C21H23BrN4O and a molecular weight of 427.35 g/mol. Its IUPAC name is (3S)-1-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methyl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methyl]-3-methylpyrrolidin-3-ol
PubChem CID135148331
Molecular FormulaC21H23BrN4O
Molecular Weight427.35 g/mol
Exact Mass426.11
IUPAC Name(3S)-1-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methyl]-3-methylpyrrolidin-3-ol
SMILESCc1c(Br)cccc1Nc1nccc2cc(CN3CC[C@](C)(O)C3)cnc12
InChIInChI=1S/C21H23BrN4O/c1-14-17(22)4-3-5-18(14)25-20-19-16(6-8-23-20)10-15(11-24-19)12-26-9-7-21(2,27)13-26/h3-6,8,10-11,27H,7,9,12-13H2,1-2H3,(H,23,25)/t21-/m0/s1
InChIKeyBHZCOFDGTMWAHL-NRFANRHFSA-N
XLogP4.40
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methyl]-3-methylpyrrolidin-3-ol?
The IUPAC name of (3S)-1-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methyl]-3-methylpyrrolidin-3-ol (CID 135148331) is (3S)-1-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methyl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methyl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methyl]-3-methylpyrrolidin-3-ol is Cc1c(Br)cccc1Nc1nccc2cc(CN3CC[C@](C)(O)C3)cnc12.
What is the InChIKey of (3S)-1-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methyl]-3-methylpyrrolidin-3-ol?
The InChIKey is BHZCOFDGTMWAHL-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23BrN4O/c1-14-17(22)4-3-5-18(14)25-20-19-16(6-8-23-20)10-15(11-24-19)12-26-9-7-21(2,27)13-26/h3-6,8,10-11,27H,7,9,12-13H2,1-2H3,(H,23,25)/t21-/m0/s1.
What are the key properties of (3S)-1-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methyl]-3-methylpyrrolidin-3-ol?
(3S)-1-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methyl]-3-methylpyrrolidin-3-ol has a molecular weight of 427.35 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[8-(3-bromo-2-methylanilino)-1,7-naphthyridin-3-yl]methyl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 135148331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).