(4aS,8aR)-2-(5-bromo-4-methyl-2-pyridinyl)-8a-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine

C21H25BrN6 — CID 135240889

IUPAC(4aS,8aR)-2-(5-bromo-4-methyl-2-pyridinyl)-8a-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine
SMILESCc1cc(N2CC[C@H]3CCN(c4ncnc5[nH]ccc45)C[C@@]3(C)C2)ncc1Br
InChIInChI=1S/C21H25BrN6/c1-14-9-18(24-10-17(14)22)27-7-4-15-5-8-28(12-21(15,2)11-27)20-16-3-6-23-19(16)25-13-26-20/h3,6,9-10,13,15H,4-5,7-8,11-12H2,1-2H3,(H,23,25,26)/t15-,21+/m0/s1
InChIKeyRIIBDIVNQDTPRT-YCRPNKLZSA-N
MW441.38 g/mol
LogP4.17
Rot. Bonds2

About (4aS,8aR)-2-(5-bromo-4-methyl-2-pyridinyl)-8a-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine

(4aS,8aR)-2-(5-bromo-4-methyl-2-pyridinyl)-8a-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine (PubChem CID 135240889) has the molecular formula C21H25BrN6 and a molecular weight of 441.38 g/mol. Its IUPAC name is (4aS,8aR)-2-(5-bromo-4-methyl-2-pyridinyl)-8a-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine.

Molecular Properties

Compound Name(4aS,8aR)-2-(5-bromo-4-methyl-2-pyridinyl)-8a-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine
PubChem CID135240889
Molecular FormulaC21H25BrN6
Molecular Weight441.38 g/mol
Exact Mass440.13
IUPAC Name(4aS,8aR)-2-(5-bromo-4-methyl-2-pyridinyl)-8a-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine
SMILESCc1cc(N2CC[C@H]3CCN(c4ncnc5[nH]ccc45)C[C@@]3(C)C2)ncc1Br
InChIInChI=1S/C21H25BrN6/c1-14-9-18(24-10-17(14)22)27-7-4-15-5-8-28(12-21(15,2)11-27)20-16-3-6-23-19(16)25-13-26-20/h3,6,9-10,13,15H,4-5,7-8,11-12H2,1-2H3,(H,23,25,26)/t15-,21+/m0/s1
InChIKeyRIIBDIVNQDTPRT-YCRPNKLZSA-N
XLogP4.17
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-2-(5-bromo-4-methyl-2-pyridinyl)-8a-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-(5-bromo-4-methyl-2-pyridinyl)-8a-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine?
The IUPAC name of (4aS,8aR)-2-(5-bromo-4-methyl-2-pyridinyl)-8a-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine (CID 135240889) is (4aS,8aR)-2-(5-bromo-4-methyl-2-pyridinyl)-8a-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine.
What is the SMILES notation for (4aS,8aR)-2-(5-bromo-4-methyl-2-pyridinyl)-8a-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine?
The canonical SMILES for (4aS,8aR)-2-(5-bromo-4-methyl-2-pyridinyl)-8a-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine is Cc1cc(N2CC[C@H]3CCN(c4ncnc5[nH]ccc45)C[C@@]3(C)C2)ncc1Br.
What is the InChIKey of (4aS,8aR)-2-(5-bromo-4-methyl-2-pyridinyl)-8a-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine?
The InChIKey is RIIBDIVNQDTPRT-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H25BrN6/c1-14-9-18(24-10-17(14)22)27-7-4-15-5-8-28(12-21(15,2)11-27)20-16-3-6-23-19(16)25-13-26-20/h3,6,9-10,13,15H,4-5,7-8,11-12H2,1-2H3,(H,23,25,26)/t15-,21+/m0/s1.
What are the key properties of (4aS,8aR)-2-(5-bromo-4-methyl-2-pyridinyl)-8a-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine?
(4aS,8aR)-2-(5-bromo-4-methyl-2-pyridinyl)-8a-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine has a molecular weight of 441.38 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-(5-bromo-4-methyl-2-pyridinyl)-8a-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine is sourced from PubChem (CID 135240889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).